AZD7762   Click here for help

GtoPdb Ligand ID: 7713

Synonyms: AZD 7762 | AZD-7762
PDB Ligand
Compound class: Synthetic organic
Comment: AZD7762 was developed as an inhibitor of the checkpoint kinases, Chk1 and Chk2 [1], and was investigated as a therapeutic for solid and haematological malignancies. This compound is now included in AstaZeneca's Open Innovation Pharmacology Toolbox.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 124.49
Molecular weight 362.12
XLogP 1.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=O)Nc1cc(sc1C(=O)NC1CCCNC1)c1cccc(c1)F
Isomeric SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)c1cccc(c1)F
InChI InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
InChI Key IAYGCINLNONXHY-LBPRGKRZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(carbamoylamino)-5-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
Synonyms Click here for help
AZD 7762 | AZD-7762
Database Links Click here for help
CAS Registry No. 860352-01-8
ChEMBL Ligand CHEMBL2041933
GtoPdb PubChem SID 223366046
PubChem CID 11152667
RCSB PDB Ligand YDJ
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SynPHARM 80208 (in complex with checkpoint kinase 1)