PD 168368   

GtoPdb Ligand ID: 621

Synonyms: PD-168368 | PD168368
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 142.05
Molecular weight 554.26
XLogP 4.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(NC(C(=O)NCC1(CCCCC1)c1ccccn1)(Cc1c[nH]c2c1cccc2)C)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric SMILES O=C(N[C@](C(=O)NCC1(CCCCC1)c1ccccn1)(Cc1c[nH]c2c1cccc2)C)Nc1ccc(cc1)[N+](=O)[O-]
InChI InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-10-4-3-9-25(22)26,36-29(39)35-23-12-14-24(15-13-23)37(40)41)28(38)34-21-31(16-6-2-7-17-31)27-11-5-8-18-32-27/h3-5,8-15,18,20,33H,2,6-7,16-17,19,21H2,1H3,(H,34,38)(H2,35,36,39)/t30-/m0/s1
InChI Key AFDXUTWMFMAQJO-PMERELPUSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide
Synonyms
PD-168368 | PD168368
Database Links
BindingDB Ligand 50071735
ChEMBL Ligand CHEMBL329650
GtoPdb PubChem SID 135650803
PubChem CID 9937534
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