General Information of the Compound
Compound ID
CP0425080
Compound Name
N-[3-[(3-benzhydryl-4-oxopiperidin-1-yl)methyl]-4-methoxyphenyl]methanesulfonamide
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Structure
Formula
C27H30N2O4S
Molecular Weight
478.614
Canonical SMILES
COc1ccc(NS(C)(=O)=O)cc1CN1CCC(=O)C(C1)C(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C27H30N2O4S/c1-33-26-14-13-23(28-34(2,31)32)17-22(26)18-29-16-15-25(30)24(19-29)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,24,27-28H,15-16,18-19H2,1-2H3
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InChIKey
OUZIRKFLOMRWDA-UHFFFAOYSA-N
Physicochemical Property
logP
4.2898
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
75.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 9869697
SID: 14834675
ChEMBL ID
CHEMBL1817895
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 = 0.26 nM
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