BMS compound 87b   Click here for help

GtoPdb Ligand ID: 3492

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 81.67
Molecular weight 451.28
XLogP 3.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(C1CC(CCN1CCCNC(=O)Nc1cccc(c1)C(=O)C)Cc1ccccc1)O
Isomeric SMILES CC[C@@H]([C@H]1C[C@H](CCN1CCCNC(=O)Nc1cccc(c1)C(=O)C)Cc1ccccc1)O
InChI InChI=1S/C27H37N3O3/c1-3-26(32)25-18-22(17-21-9-5-4-6-10-21)13-16-30(25)15-8-14-28-27(33)29-24-12-7-11-23(19-24)20(2)31/h4-7,9-12,19,22,25-26,32H,3,8,13-18H2,1-2H3,(H2,28,29,33)/t22-,25-,26+/m1/s1
InChI Key UEKNCACYTQCRSI-RCXJIHSJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(3-acetylphenyl)-1-[3-[(2R,4S)-2-[(1S)-1-hydroxypropyl]-4-(phenylmethyl)piperidin-1-yl]propyl]urea
Database Links Click here for help
ChEMBL Ligand CHEMBL50593
GtoPdb PubChem SID 178100481
PubChem CID 9868459
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