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Chemical structure of Thrombin inhibitor 1

GC32639

Thrombin inhibitor 1

Also known as 2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide

Thrombin inhibitor 1 is a potent thrombin inhibitor (Ki=0·66 nM, 2xaPTT=0·43 μM)

ChemicalCAS855998-46-8MW497.32FormulaC22H20Cl2F2N4O3
CAS number
855998-46-8
Molecular weight
497.32
Formula
C22H20Cl2F2N4O3
Solubility
Soluble in DMSO
InChIKey
QNBCEVFVDCKHNZ-CQSZACIVSA-N
Catalogue number
GC32639
Brand
GLPBIO
Computed properties PubChem CID 4369429 · XLogP 2.2 · TPSA 90.4 Ų · H-bond donors 2
XLogP
2.2
TPSA
90.4 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
7
Heavy atoms
33

SMILES C[C@H](C1=CC(=CC=C1)Cl)NC(=O)CC2=C(C=CC(=NCC(C3=CC=CC=[N+]3[O-])(F)F)N2O)Cl

Computed descriptors from PubChem (CID 4369429), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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