SAXAGLIPTIN ANHYDROUS

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	MIXED
Molecular Formula	C18H25N3O2
Molecular Weight	315.41
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of SAXAGLIPTIN ANHYDROUS

Structure Search

SMILES

[H][C@@]12C[C@]1([H])N([C@@H](C2)C#N)C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4

InChI

InChIKey=QGJUIPDUBHWZPV-SGTAVMJGSA-N

InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1

HIDE SMILES / InChI

Molecular Formula	C18H25N3O2
Molecular Weight	315.41
Charge	0
Count

Stereochemistry	MIXED
Additional Stereochemistry	No
Defined Stereocenters	4 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:21:04 UTC 2023` Edited by `admin` on `Fri Dec 15 16:21:04 UTC 2023`
Record UNII	8I7IO46IVQ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SAXAGLIPTIN ANHYDROUS

Common Name

English

SAXAGLIPTIN [MI]

Common Name

English

saxagliptin [INN]

Common Name

English

Saxagliptin [WHO-DD]

Common Name

English

BMS-477118

Code

English

(1S,3S,5S)-2-((2S)-AMINO(3-HYDROXYTRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YL)ACETYL)-2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE

Systematic Name

English

2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE, 2-((2S)-AMINO(3-HYDROXYTRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YL)ACETYL), (1S,3S,5S)-

Common Name

English

Classification Tree Code System Code

NDF-RT

N0000175913

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

NCI_THESAURUS

C98086

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

WHO-ATC

A10BH03

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

NDF-RT

N0000175912

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

Code System Code Type Description

FDA UNII

8I7IO46IVQ

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

PRIMARY

INN

8577

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

PRIMARY

CAS

361442-04-8

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

PRIMARY

SMS_ID

100000089235

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

PRIMARY

PUBCHEM

11243969

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

PRIMARY

RXCUI

1546030

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

PRIMARY

RxNorm

DAILYMED

8I7IO46IVQ

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

PRIMARY

NCI_THESAURUS

C75984

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

PRIMARY

HSDB

8199

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

PRIMARY

CHEBI

71272

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

PRIMARY

MERCK INDEX

m9795

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

PRIMARY

Merck Index

EVMPD

SUB25220

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

PRIMARY

EPA CompTox

DTXSID7048580

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

PRIMARY

DRUG BANK

DB06335

Created by admin on Fri Dec 15 16:21:04 UTC 2023 , Edited by admin on Fri Dec 15 16:21:04 UTC 2023

PRIMARY

Related Record Type Details


					I2W6S6X03K

SAXAGLIPTIN BENZOATE MONOHYDRATE

SALT/SOLVATE -> PARENT


					22ES734693

MULTIDRUG RESISTANCE PROTEIN 1

TRANSPORTER -> SUBSTRATE


					805SU96HKF

CYTOCHROME P450 3A5

METABOLIC ENZYME -> SUBSTRATE


					9GB927LAJW

SALT/SOLVATE -> PARENT


					8I7IO46IVQ

SAXAGLIPTIN ANHYDROUS

EXCRETED UNCHANGED

Interaction Type:

AMOUNT EXCRETED

Qualification:

FECAL

Amount:


					M70CAB6UG6

SAXAGLIPTIN TARTRATE HEMIHYDRATE

SALT/SOLVATE -> PARENT


					9GB927LAJW

SOLVATE->ANHYDROUS


					RIGEZF4K05

DIPEPTIDYL PEPTIDASE 4 MEMBRANE FORM

TARGET -> INHIBITOR

Interaction Type:

BINDING

Qualification:

Kd

Amount:


					8I7IO46IVQ

SAXAGLIPTIN ANHYDROUS

EXCRETED UNCHANGED

Interaction Type:

AMOUNT EXCRETED

Qualification:

URINE

Amount:


					Z8J84YIX6L

SAXAGLIPTIN HYDROCHLORIDE

SALT/SOLVATE -> PARENT


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> SUBSTRATE

Related Record Type Details


					PB91NV4HAN

(1S,3S,5S)-2-((2S)-2-AMINO-2-(3,5-DIHYDROXYTRICYCLO(3.3.1.13,7)DEC-1-YL)ACETYL)-2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE

METABOLITE ACTIVE -> PARENT

Qualification:

FECAL

Amount:


					56L4K94ELW

2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE, 2-((2S)-2-AMINO-2-(3-(SULFOOXY)TRICYCLO(3.3.1.13,7)DEC-1-YL)ACETYL)-, (1S,3S,5S)-

METABOLITE -> PARENT

Interaction Type:

MINOR

Qualification:

PLASMA

Amount:


					MM4YQY7YDG

(1AS,4S,6AR,7AS)-6-AMINO-1,1A,4,6A,7,7A-HEXAHYDRO-4-(3-HYDROXYTRICYCLO(3.3.1.13,7)DEC-1-YL)-3H-CYCLOPROPA(4,5)PYRROLO(1,2-A)PYRAZIN-3-ONE

METABOLITE -> PARENT

Interaction Type:

MINOR

Qualification:

PLASMA

Amount:


					PB91NV4HAN

(1S,3S,5S)-2-((2S)-2-AMINO-2-(3,5-DIHYDROXYTRICYCLO(3.3.1.13,7)DEC-1-YL)ACETYL)-2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE

METABOLITE ACTIVE -> PARENT

Qualification:

URINE

Amount:


					XJS56A8GYF

(1AS,4S,6AR,7AS)-6-AMINO-4-(3,5-DIHYDROXYTRICYCLO(3.3.1.13,7)DEC-1-YL)-1,1A,4,6A,7,7A-HEXAHYDRO-3H-CYCLOPROPA(4,5)PYRROLO(1,2-A)PYRAZIN-3-ONE

METABOLITE -> PARENT

Interaction Type:

MINOR

Qualification:

PLASMA

Amount:


					NHA7BVE9GU

(2S,4AS,5AS)-6A-HYDROXY-2-(3-HYDROXYADAMANTAN-1-YL)HEXAHYDROCYCLOPROPA(4,5)PYRROLO(1,2-A)IMIDAZOL-3(2H)-ONE

METABOLITE -> PARENT


					PB91NV4HAN

(1S,3S,5S)-2-((2S)-2-AMINO-2-(3,5-DIHYDROXYTRICYCLO(3.3.1.13,7)DEC-1-YL)ACETYL)-2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE

METABOLITE ACTIVE -> PARENT

Interaction Type:

MAJOR

Qualification:

PLASMA

Amount:

Related Record Type Details


					8I7IO46IVQ

SAXAGLIPTIN ANHYDROUS

ACTIVE MOIETY

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Biological Half-life	PHARMACOKINETIC				ONCE DAILY ADMINISTRATION

Tmax	PHARMACOKINETIC				ONCE DAILY ADMINISTRATION