SCH79797 dihydrochloride

CAT: 1568-C14545-5mgSize: 5 mgDry Ice: NoHazardous: No

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CAT#:1568-C14545-5mgSize:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1216720-69-2

Target

PAR

Applications

GPCR & G Protein

Smiles

Cl.Cl.CC (C) C1=CC=C (C[N]2C=CC3=C2C=CC4=NC (=NC (=C34) N) NC5CC5) C=C1

Molecular Formula

C23H25N5.2ClH

Additionnal Information

SCH79797 dihydrochloride is a highly potent, selective nonpeptide protease activated receptor 1 (PAR1) antagonist, which can inhibit binding of a high-affinity thrombin receptor-activating peptide to PAR1 with an IC50 of 70 nM.

Storage Conditions

3 years -20°C powder

Chemical Information

SCH 79797 dihydrochloride

CAS Number	1216720-69-2
PubChem CID	45073452
IUPAC Name	3-N-cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine;dihydrochloride
Molecular Formula	C23H27Cl2N5
Molecular Weight	444.4
Topological Polar Surface Area	68.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	527

SMILES

CC(C)C1=CC=C(C=C1)CN2C=CC3=C2C=CC4=C3C(=NC(=N4)NC5CC5)N.Cl.Cl

InChI

InChI=1S/C23H25N5.2ClH/c1-14(2)16-5-3-15(4-6-16)13-28-12-11-18-20(28)10-9-19-21(18)22(24)27-23(26-19)25-17-7-8-17;;/h3-6,9-12,14,17H,7-8,13H2,1-2H3,(H3,24,25,26,27);2*1H

InChIKey

NNJTXSQXGHYXAJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1216720-69-2

CID: 45073452

Formula: C23H27Cl2N5

MW: 444.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	444.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	443.1643513
Monoisotopic Mass	443.1643513
Topological Polar Surface Area	68.8 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	527
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	3
Compound Is Canonicalized	Yes

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SCH79797 dihydrochloride

Chemical Information

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