BMS pyrazole inhibitor 7f   Click here for help

GtoPdb Ligand ID: 7030

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 152.47
Molecular weight 513.12
XLogP 4.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C(N)C)NCc1cccc(c1)n1nc(cc1c1nnc(o1)c1cccc2c1scn2)C(F)(F)F
Isomeric SMILES O=C([C@@H](N)C)NCc1cccc(c1)n1nc(cc1c1nnc(o1)c1cccc2c1scn2)C(F)(F)F
InChI InChI=1S/C23H18F3N7O2S/c1-12(27)20(34)28-10-13-4-2-5-14(8-13)33-17(9-18(32-33)23(24,25)26)22-31-30-21(35-22)15-6-3-7-16-19(15)36-11-29-16/h2-9,11-12H,10,27H2,1H3,(H,28,34)/t12-/m0/s1
InChI Key KODBDIFHMBDFOH-LBPRGKRZSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-amino-N-[(3-{5-[5-(1,3-benzothiazol-7-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}phenyl)methyl]propanamide
Database Links Click here for help
ChEMBL Ligand CHEMBL468927
GtoPdb PubChem SID 178103609
PubChem CID 44219611
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