Thrombin inhibitor 6

CAT: 0804-HY-151983Size: 1 EachDry Ice: NoHazardous: No

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Description

Thrombin inhibitor 6 is a potent thrombin inhibitor (IC50: 1 nM) . Thrombin inhibitor 6 has the function as an anticoagulant[1].

CAS Number

1628224-94-1

UNSPSC

12352005

Target

Thrombin

Type

Reference compound

Related Pathways

Metabolic Enzyme/Protease

Applications

Neuroscience-Neuromodulation

Field of Research

Cardiovascular Disease

Assay Protocol

https://www.medchemexpress.com/thrombin-inhibitor-6.html

Solubility

10 mM in DMSO

Smiles

O=C1NC=CC=C1C2=NN(C(NCC3=CC=C(Cl)S3)=C2)C(C(C)(C)C)=O

Molecular Formula

C18H19ClN4O2S

Molecular Weight

390.89

References & Citations

[1]Short KM, et al. Discovery of novel N-acylpyrazoles as potent and selective thrombin inhibitors. Eur J Med Chem. 2022 Oct 27;246:114855.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

Thrombin inhibitor 6

CAS Number	1628224-94-1
PubChem CID	136314017
IUPAC Name	3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one
Molecular Formula	C18H19ClN4O2S
Molecular Weight	390.9
XLogP	4.5
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	26
Formal Charge	0
Complexity	631

SMILES

CC(C)(C)C(=O)N1C(=CC(=N1)C2=CC=CNC2=O)NCC3=CC=C(S3)Cl

InChI

InChI=1S/C18H19ClN4O2S/c1-18(2,3)17(25)23-15(21-10-11-6-7-14(19)26-11)9-13(22-23)12-5-4-8-20-16(12)24/h4-9,21H,10H2,1-3H3,(H,20,24)

InChIKey

IELDEMOVCFANHT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1628224-94-1

CID: 136314017

Formula: C18H19ClN4O2S

MW: 390.9

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	390.9
XLogP3	4.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	390.0917247
Monoisotopic Mass	390.0917247
Topological Polar Surface Area	104 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	631
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Chemical Information

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