veliparib   Click here for help

GtoPdb Ligand ID: 7417

Synonyms: ABT-888
PDB Ligand
Compound class: Synthetic organic
Comment: Veliparib is an investigational poly ADP ribose polymerase (PARP) inhibitor. PARP inhibitors have potential for treating many diseases, including cancer.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 83.8
Molecular weight 244.13
XLogP 0.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=O)c1cccc2c1nc([nH]2)C1(C)CCCN1
Isomeric SMILES NC(=O)c1cccc2c1nc([nH]2)[C@@]1(C)CCCN1
InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
InChI Key JNAHVYVRKWKWKQ-CYBMUJFWSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel