PD 176252   

GtoPdb Ligand ID: 626

Synonyms: PD-176252
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 151.28
Molecular weight 584.27
XLogP 4.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(nc1)C1(CCCCC1)CNC(=O)C(Cc1c[nH]c2c1cccc2)(NC(=O)Nc1ccc(cc1)[N+](=O)[O-])C
Isomeric SMILES COc1ccc(nc1)C1(CCCCC1)CNC(=O)[C@](Cc1c[nH]c2c1cccc2)(NC(=O)Nc1ccc(cc1)[N+](=O)[O-])C
InChI InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1
InChI Key NNFUWNLENRUDHR-HKBQPEDESA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-3-(1H-indol-3-yl)-N-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide
Synonyms
PD-176252
Database Links
BindingDB Ligand 50071739
CAS Registry No. 204067-01-6
ChEBI CHEBI:240762
ChEMBL Ligand CHEMBL405908
GtoPdb PubChem SID 135650804
PubChem CID 9829828
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PD 176252
Cat. No. 2602