Argatroban monohydrate, Thrombin inhibitor

Key facts

CAS number

141396-28-3

Purity

>99%

Form

Solid

form

Molecular weight

526.7 Da

Molecular formula

C₂₃H₃₈N₆O₆S

PubChem

92721

Nature

Synthetic

Solubility

Soluble in DMSO to 100 mM

Biochemical name

Argatroban monohydrate

Biological description

Potent competitive thrombin inhibitor (K_i = 19 nM). Anticoagulant activity. Active in vivo.

Canonical smiles

CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C.O

Isomeric smiles

C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C.O

InChi

InChI=1S/C23H36N6O5S.H2O/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);1H2/t14-,15?,17+,18-;/m1./s1

InChiKey

AIEZTKLTLCMZIA-CZSXTPSTSA-N

IUPAC Name

(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;hydrate