AZ1366   Click here for help

GtoPdb Ligand ID: 10676

Synonyms: AZ-1366 | compound 9 [PMID: 25815142]
Compound class: Synthetic organic
Comment: AZ1366 is an orally bioavailable inhibitor of the poly(ADP-ribose) polymerase (PARP) tankyrase enzymes TNKS and TNKS2 [1]. It exhibits some activity against PARP1 and PARP2. Structurally it is a nicotinamide mimetic that occupies the nicotinamide binding site of the PARP catalytic domain.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 100.13
Molecular weight 416.18
XLogP 3.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COCCNc1ncc(c(c1)C)c1ccc(cc1)c1nc2c(CO)cccc2c(=O)[nH]1
Isomeric SMILES COCCNc1ncc(c(c1)C)c1ccc(cc1)c1nc2c(CO)cccc2c(=O)[nH]1
InChI InChI=1S/C24H24N4O3/c1-15-12-21(25-10-11-31-2)26-13-20(15)16-6-8-17(9-7-16)23-27-22-18(14-29)4-3-5-19(22)24(30)28-23/h3-9,12-13,29H,10-11,14H2,1-2H3,(H,25,26)(H,27,28,30)
InChI Key PLGIKHVPQHSSON-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methylpyridin-3-yl]phenyl]-3H-quinazolin-4-one
Synonyms Click here for help
AZ-1366 | compound 9 [PMID: 25815142]
Database Links Click here for help
CAS Registry No. 1645286-58-3 (source: PubChem)
GtoPdb PubChem SID 404859123
PubChem CID 137213562
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