CCT241533   Click here for help

GtoPdb Ligand ID: 8044

Synonyms: CCT-241533
Compound class: Synthetic organic
Comment: CCT241533 is a Type-1 inhibitor of the protein kinase CHK2 [1]. This compound has been assessed in preclinical investigations.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 5
Topological polar surface area 79.82
Molecular weight 442.2
XLogP 2.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2[nH]c(=C3C=C(F)C=CC3=O)nc(c2cc1OC)NC1CNCC1C(O)(C)C
Isomeric SMILES COc1cc2[nH]/c(=C/3\C=C(F)C=CC3=O)/nc(c2cc1OC)N[C@@H]1CNC[C@H]1C(O)(C)C
InChI InChI=1S/C23H27FN4O4/c1-23(2,30)15-10-25-11-17(15)27-21-13-8-19(31-3)20(32-4)9-16(13)26-22(28-21)14-7-12(24)5-6-18(14)29/h5-9,15,17,25-26,30H,10-11H2,1-4H3,(H,27,28)/b22-14-/t15-,17-/m1/s1
InChI Key IXTQNANZDPZION-GSOOIIRJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6Z)-4-fluoro-6-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one
Synonyms Click here for help
CCT-241533
Database Links Click here for help
CAS Registry No. 1262849-73-9
GtoPdb PubChem SID 249565724
PubChem CID 49867844
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