ABT-491   Click here for help

GtoPdb Ligand ID: 1850

Synonyms: ABT 491 | ABT491
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 73.02
Molecular weight 479.18
XLogP 3.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C#Cc1cccc2c1c(cn2C(=O)N(C)C)C(=O)c1ccc(c(c1)F)Cn1c(C)nc2c1ccnc2
Isomeric SMILES C#Cc1cccc2c1c(cn2C(=O)N(C)C)C(=O)c1ccc(c(c1)F)Cn1c(C)nc2c1ccnc2
InChI InChI=1S/C28H22FN5O2/c1-5-18-7-6-8-25-26(18)21(16-34(25)28(36)32(3)4)27(35)19-9-10-20(22(29)13-19)15-33-17(2)31-23-14-30-12-11-24(23)33/h1,6-14,16H,15H2,2-4H3
InChI Key GDLNHSUSOZEAOR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-ethynyl-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethylindole-1-carboxamide
Synonyms Click here for help
ABT 491 | ABT491
Database Links Click here for help
CAS Registry No. 170499-15-7 (source: Scifinder)
ChEMBL Ligand CHEMBL369225
GtoPdb PubChem SID 135649880
PubChem CID 154087
RCSB PDB Ligand 9EU
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