General Information of the Compound
Compound ID
CP0393416
Compound Name
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-benzylpiperazin-1-yl)acetamide
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Structure
Formula
C34H41N5O3
Molecular Weight
567.734
Canonical SMILES
COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(Cc2ccccc2)CC1)C(C)=O
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InChI
InChI=1S/C34H41N5O3/c1-26(40)39(23-28-12-6-9-15-33(28)42-2)24-30(20-29-21-35-32-14-8-7-13-31(29)32)36-34(41)25-38-18-16-37(17-19-38)22-27-10-4-3-5-11-27/h3-15,21,30,35H,16-20,22-25H2,1-2H3,(H,36,41)
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InChIKey
FAIPAHUUUZBARZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.0703
Rotatable Bonds
12
Heavy Atom Count
42
Polar Areas
80.91
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
42

"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: 10531050
SID: 15557015
ChEMBL ID
CHEMBL353093
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 = 0.98 nM
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