ARGATROBAN ANHYDROUS

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	EPIMERIC
Molecular Formula	C23H36N6O5S
Molecular Weight	508.634
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ARGATROBAN ANHYDROUS

Structure Search

SMILES

C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)C2=C3NCC(C)CC3=CC=C2

InChI

InChIKey=KXNPVXPOPUZYGB-IOVMHBDKSA-N

InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C23H36N6O5S
Molecular Weight	508.634
Charge	0
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	3 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:10:53 UTC 2023` Edited by `admin` on `Sat Dec 16 08:10:53 UTC 2023`
Record UNII	OCY3U280Y3
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ARGATROBAN ANHYDROUS

Common Name

English

argatroban [INN]

Common Name

English

ARGATROBAN [MI]

Common Name

English

2-PIPERIDINECARBOXYLIC ACID, 1-((2S)-5-((AMINOIMINOMETHYL)AMINO)-1-OXO-2-(((1,2,3,4-TETRAHYDRO-3-METHYL-8-QUINOLINYL)SULFONYL)AMINO)PENTYL)-4-METHYL-, (2R,4R)- ANHYDROUS

Common Name

English

(2R,4R)-4-METHYL-1-(N (SUP 2)-((1,2,3,4-TETRAHYDRO-3-METHYL-8-QUINOLYL)SULFONYL)-L-ARGINYL)PIPECOLIC ACID

Systematic Name

English

Argatroban [WHO-DD]

Common Name

English

2-PIPERIDINECARBOXYLIC ACID, 1-(5-((AMINOIMINOMETHYL)AMINO)-1-OXO-2-(((1,2,3,4-TETRAHYDRO-3-METHYL-8-QUINOLINYL)SULFONYL)AMINO)PENTYL)-4-METHYL-

Common Name

English

Classification Tree Code System Code

NDF-RT

N0000175980

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

NDF-RT

N0000175518

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

NCI_THESAURUS

C263

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

WHO-ATC

B01AE03

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

Code System Code Type Description

NCI_THESAURUS

C75153

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

PRIMARY

DRUG BANK

DB00278

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

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RXCUI

1546207

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

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RxNorm

FDA UNII

OCY3U280Y3

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

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CAS

74863-84-6

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

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EVMPD

SUB05559MIG

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

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PUBCHEM

92722

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

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MERCK INDEX

m2039

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

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Merck Index

INN

6119

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

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SMS_ID

100000091622

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

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EPA CompTox

DTXSID7046467

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

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DAILYMED

OCY3U280Y3

Created by admin on Sat Dec 16 08:10:53 UTC 2023 , Edited by admin on Sat Dec 16 08:10:53 UTC 2023

PRIMARY

Related Record Type Details


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Comments:

Argatroban is 54% bound to human serum proteins, with binding to albumin and a1-acid glycoprotein being 20% and 34% respectively.

Interaction Type:

BINDING

Amount:


					805SU96HKF

CYTOCHROME P450 3A5

METABOLIC ENZYME -> SUBSTRATE


					OCY3U280Y3

ARGATROBAN ANHYDROUS

EXCRETED UNCHANGED

Interaction Type:

AMOUNT EXCRETED

Qualification:

FECAL

Amount:


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> SUBSTRATE


					IY90U61Z3S

SOLVATE->ANHYDROUS


					6K15ABL77G

TARGET -> INHIBITOR

Comments:

Argatroban is capable of inhibiting the action of both free and clot-associated thrombin.

Qualification:

Ki

Amount:


					IY90U61Z3S

SALT/SOLVATE -> PARENT


					OCY3U280Y3

ARGATROBAN ANHYDROUS

EXCRETED UNCHANGED

Interaction Type:

AMOUNT EXCRETED

Qualification:

URINE

Amount:

Related Record Type Details


					OCY3U280Y3

ARGATROBAN ANHYDROUS

ACTIVE MOIETY

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

Biological Half-life	PHARMACOKINETIC