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CHIR-124

CAT: 0127-BUP09411-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09411-05Size:50 mg
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CAS Number
405168-58-3
Synonyms
CHIR124, CHIR 124
Purity
=95%
Smiles
Clc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@@H]3CN4CCC3CC4)c2c1

Chemical Information

Chir-124

CHIR-124 is a potent inhibitor of Chk1 that potentiates the cytotoxicity of topoisomerase I poisons in vitro and in vivo.

CAS Number405168-58-3
PubChem CID135399748
IUPAC Name4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-chloro-1H-quinolin-2-one
Molecular FormulaC23H22ClN5O
Molecular Weight419.9
XLogP3.5
Topological Polar Surface Area73.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity720
SMILES
C1CN2CCC1[C@@H](C2)NC3=C(C(=O)NC4=C3C=C(C=C4)Cl)C5=NC6=CC=CC=C6N5
InChI
InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1
InChIKey
MOVBBVMDHIRCTG-LJQANCHMSA-N
Chemical Structure
2D Structure
2D structure of Chir-124
CAS: 405168-58-3
CID: 135399748
Formula: C23H22ClN5O
MW: 419.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.9
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass419.1512880
Monoisotopic Mass419.1512880
Topological Polar Surface Area73.1 Ų
Heavy Atom Count30
Formal Charge0
Complexity720
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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