PD 168368   Click here for help

GtoPdb Ligand ID: 621

Synonyms: PD-168368 | PD168368
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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 Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide
Synonyms Click here for help
PD-168368 | PD168368
Database Links Click here for help
Specialist databases
GPCRdb Ligand PD 168368
Other databases
BindingDB Ligand 50071735
ChEMBL Ligand CHEMBL329650
GtoPdb PubChem SID 135650803
PubChem CID 9937534
Search Google for chemical match using the InChIKey AFDXUTWMFMAQJO-PMERELPUSA-N
Search Google for chemicals with the same backbone AFDXUTWMFMAQJO
UniChem Compound Search for chemical match using the InChIKey AFDXUTWMFMAQJO-PMERELPUSA-N
UniChem Connectivity Search for chemical match using the InChIKey AFDXUTWMFMAQJO-PMERELPUSA-N