General Information of the Compound
Compound ID
CP0447741
Compound Name
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
    Show/Hide
Structure
Formula
C34H38N4O3
Molecular Weight
550.703
Canonical SMILES
COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(=CC1)c1ccccc1)C(C)=O
    Show/Hide
InChI
InChI=1S/C34H38N4O3/c1-25(39)38(22-28-12-6-9-15-33(28)41-2)23-30(20-29-21-35-32-14-8-7-13-31(29)32)36-34(40)24-37-18-16-27(17-19-37)26-10-4-3-5-11-26/h3-16,21,30,35H,17-20,22-24H2,1-2H3,(H,36,40)
    Show/Hide
InChIKey
RMRCMPQTTCGZTG-UHFFFAOYSA-N
Physicochemical Property
logP
5.0418
Rotatable Bonds
11
Heavy Atom Count
41
Polar Areas
77.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
41

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 10530699
SID: 15556676
ChEMBL ID
CHEMBL351253
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000228 IM-9 Homo sapiens (Human)  1
1
IC50 = 3.1 nM
   TI
   LI
   LO
   TS