SAQUINAVIR

U.S. Department of Health & Human Services Divider Arrow

National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C38H50N6O5
Molecular Weight	670.8408
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of SAQUINAVIR

Structure Search

SMILES

[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(N)=O)NC(=O)C4=CC=C5C=CC=CC5=N4)[C@@H](C2)C(=O)NC(C)(C)C

InChI

InChIKey=QWAXKHKRTORLEM-UGJKXSETSA-N

InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C38H50N6O5
Molecular Weight	670.8408
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:38:23 UTC 2023` Edited by `admin` on `Fri Dec 15 15:38:23 UTC 2023`
Record UNII	L3JE09KZ2F
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SAQUINAVIR

Official Name

English

RO 31-8959/000

Code

English

SAQUINAVIR [JAN]

Common Name

English

SAQUINAVIRUM [WHO-IP LATIN]

Common Name

English

SAQUINAVIR [ORANGE BOOK]

Common Name

English

SAQUINAVIR [VANDF]

Common Name

English

SAQUINAVIR [USAN]

Common Name

English

SAQUINAVIR [HSDB]

Common Name

English

RO-31-8959/000

Code

English

BUTANEDIAMIDE, N(SUP 1)-(3-(3-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)OCTAHYDRO-2(1H)-ISOQUINOLINYL)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-2-((2-QUINOLINYLCARBONYL)AMINO)-, (3S-(2(1R*(R*),2S*),3.ALPHA.,4A.BETA.,8A.BETA.))-

Common Name

English

Saquinavir [WHO-DD]

Common Name

English

(S)-N-[(IS)-I-[(1R)-2-[(3S,4aS,8aS)-3-(tert-Butylcarbamoyl)octahydro-2(1H)-isoquinolyl]-1-hydroxyethyl]phenethyl]-2-quinaldamidosuccinamide

Common Name

English

SAQUINAVIR [USP IMPURITY]

Common Name

English

SAQUINAVIR [WHO-IP]

Common Name

English

SAQUINAVIR [EMA EPAR]

Common Name

English

(S)-N-((.ALPHA.S)-.ALPHA.-((1R)-2-((3S,4AS,8AS)-3-(TERT-BUTYLCARBAMOYL)OCTAHYDRO-2(1H)-ISOQUINOLYL)-1-HYDROXYETHYL)PHENETHYL)-2-QUINALDAMIDOSUCCINAMIDE

Common Name

English

saquinavir [INN]

Common Name

English

SAQUINAVIR [MART.]

Common Name

English

SCH-52852

Code

English

SAQUINAVIR [MI]

Common Name

English

Classification Tree Code System Code

NDF-RT

N0000175889

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

NDF-RT

N0000000246

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

WHO-VATC

QJ05AE01

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

EMA ASSESSMENT REPORTS

INVIRASE (AUHTORIZED: HIV INFECTIONS)

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

EMA ASSESSMENT REPORTS

FORTOVASE (WITHDRAWN: HIV INFECTIONS)

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

WHO-ESSENTIAL MEDICINES LIST

6.4.2.3

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

WHO-ATC

J05AE01

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

NCI_THESAURUS

C97366

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

LIVERTOX

NBK548019

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

Code System Code Type Description

INN

7098

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

NCI_THESAURUS

C29444

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

IUPHAR

4813

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

DRUG BANK

DB01232

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

WIKIPEDIA

SAQUINAVIR

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

WHO INTERNATIONAL PHARMACOPEIA

SAQUINAVIR

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

Description: A white or almost white powder. Solubility: Practically insoluble in water and soluble in methanol. Category: Antiretroviral (Protease Inhibitor). Storage: Saquinavir should be kept at 2-8?C in a tightly closed container, protected from light. Additional information: Saquinavir is slightly hygroscopic. Requirements: Saquinavir contains not less than 98.5 % and not more than 101.0 % of C38H50N6O5, calculated with reference to the dried substance.

FDA UNII

L3JE09KZ2F

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

ChEMBL

CHEMBL114

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

NDF-RT

N0000190114

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

Cytochrome P450 3A Inhibitors [MoA]

USAN

JJ-79

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

DRUG CENTRAL

2422

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

CHEBI

63621

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

EVMPD

SUB10446MIG

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

RXCUI

83395

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

RxNorm

PUBCHEM

441243

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

LACTMED

Saquinavir

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

MERCK INDEX

m9776

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

Merck Index

DAILYMED

L3JE09KZ2F

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

MESH

D019258

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

EPA CompTox

DTXSID6044012

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

SMS_ID

100000089169

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

HSDB

7161

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

CAS

127779-20-8

Created by admin on Fri Dec 15 15:38:23 UTC 2023 , Edited by admin on Fri Dec 15 15:38:23 UTC 2023

PRIMARY

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BINDER->LIGAND

Interaction Type:

BINDING

Amount:


					76UB6O122H

ATP-BINDING CASSETTE SUB-FAMILY G MEMBER 2

TRANSPORTER -> INHIBITOR


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HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE

TARGET -> INHIBITOR

Amount:


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CYTOCHROME P450 3A4

METABOLIC ENZYME -> SUBSTRATE


					G49RZO51ZC

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Comments:

SUBSTRATE USED: ESTRONE-3-SULFATE


					66DDF797LP

OATP-8

TRANSPORTER -> INHIBITOR


					859A956UY8

HUMAN IMMUNODEFICIENCY VIRUS TYPE 1

TARGET ORGANISM->INHIBITOR

Qualification:

IC50

Amount:


					AIN96D6SGL

OATP1B1

TRANSPORTER -> INHIBITOR


					UHB9Z3841A

SAQUINAVIR MESYLATE

SALT/SOLVATE -> PARENT

Amount:


					ONY583280Z

OCT-1

TRANSPORTER -> INHIBITOR


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MULTIDRUG RESISTANCE PROTEIN 1

TRANSPORTER -> SUBSTRATE


					805SU96HKF

CYTOCHROME P450 3A5

METABOLIC ENZYME -> SUBSTRATE

Related Record Type Details


					L3JE09KZ2F

ACTIVE MOIETY

Amount:

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Volume of Distribution	PHARMACOKINETIC