BMS compound 4c   Click here for help

GtoPdb Ligand ID: 5901

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 88.17
Molecular weight 470.14
XLogP 7.95
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(c1ccccc1Oc1ncccc1Nc1nnc(s1)c1ccc(cc1)C(F)(F)F)(C)C
Isomeric SMILES CC(c1ccccc1Oc1ncccc1Nc1nnc(s1)c1ccc(cc1)C(F)(F)F)(C)C
InChI InChI=1S/C24H21F3N4OS/c1-23(2,3)17-7-4-5-9-19(17)32-20-18(8-6-14-28-20)29-22-31-30-21(33-22)15-10-12-16(13-11-15)24(25,26)27/h4-14H,1-3H3,(H,29,31)
InChI Key ROIKEXLVELZTIZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(2-tert-butylphenoxy)-N-{5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}pyridin-3-amine
Database Links Click here for help
ChEMBL Ligand CHEMBL2393201
GtoPdb PubChem SID 178102524
PubChem CID 71655433
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UniChem Connectivity Search for chemical match using the InChIKey ROIKEXLVELZTIZ-UHFFFAOYSA-N