A-1331852   Click here for help

GtoPdb Ligand ID: 11102

Synonyms: A 1331852 | A1331852
Compound class: Synthetic organic
Comment: Highly potent and selective Bcl-xL (Bcl-2-like 1) inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 141.48
Molecular weight 658.27
XLogP 6.15
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)c1nc(ccc1c1cnn(c1C)CC12CC3CC(C2)CC(C1)C3)N1CCc2c(C1)c(ccc2)C(=O)Nc1nc2c(s1)cccc2
Isomeric SMILES OC(=O)c1nc(ccc1c1cnn(c1C)CC12CC3CC(C2)CC(C1)C3)N1CCc2c(C1)c(ccc2)C(=O)Nc1nc2c(s1)cccc2
InChI InChI=1S/C38H38N6O3S/c1-22-29(19-39-44(22)21-38-16-23-13-24(17-38)15-25(14-23)18-38)27-9-10-33(41-34(27)36(46)47)43-12-11-26-5-4-6-28(30(26)20-43)35(45)42-37-40-31-7-2-3-8-32(31)48-37/h2-10,19,23-25H,11-18,20-21H2,1H3,(H,46,47)(H,40,42,45)
InChI Key QCQQONWEDCOTBV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
Synonyms Click here for help
A 1331852 | A1331852
Database Links Click here for help
CAS Registry No. 1430844-80-6
GtoPdb PubChem SID 434122163
PubChem CID 71565985
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