General Information of the Compound
Compound ID
CP0447790
Compound Name
1-(2-{3-(3,4-Dichloro-phenyl)-1-[2-(3,4,5-trimethoxy-phenyl)-acetyl]-pyrrolidin-3-yl}-ethyl)-4-phenyl-piperidine-4-carboxylic acid amide
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Structure
Formula
C35H41Cl2N3O5
Molecular Weight
654.635
Canonical SMILES
COc1cc(CC(=O)N2CCC(CCN3CCC(CC3)(C(N)=O)c3ccccc3)(C2)c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
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InChI
InChI=1S/C35H41Cl2N3O5/c1-43-29-19-24(20-30(44-2)32(29)45-3)21-31(41)40-18-12-34(23-40,26-9-10-27(36)28(37)22-26)11-15-39-16-13-35(14-17-39,33(38)42)25-7-5-4-6-8-25/h4-10,19-20,22H,11-18,21,23H2,1-3H3,(H2,38,42)
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InChIKey
RPMPXKASBWJZPP-UHFFFAOYSA-N
Physicochemical Property
logP
5.6412
Rotatable Bonds
11
Heavy Atom Count
45
Polar Areas
94.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
45

"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).

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PubChem ID
CID: 44385575
ChEMBL ID
CHEMBL172676
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 = 66.2 nM
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