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SCH79797 dihydrochloride

CAT: 1410-M26436-01Size: 1 EachDry Ice: NoHazardous: No
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Description
SCH79797 dihydrochloride is an effective and selective antagonist of protease activated receptor 1 (PAR1) with an IC50 of 70 nM and a Ki of 35 nM.
CAS Number
1216720-69-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
444.4
Molecular Formula
C23H27Cl2N5
Notes
Research use only, not for human use.
Receptor
HCV

Chemical Information

SCH 79797 dihydrochloride
CAS Number1216720-69-2
PubChem CID45073452
IUPAC Name3-N-cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine;dihydrochloride
Molecular FormulaC23H27Cl2N5
Molecular Weight444.4
Topological Polar Surface Area68.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity527
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
2D structure of SCH 79797 dihydrochloride
CAS: 1216720-69-2
CID: 45073452
Formula: C23H27Cl2N5
MW: 444.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass443.1643513
Monoisotopic Mass443.1643513
Topological Polar Surface Area68.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity527
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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