General Information of the Compound
Compound ID
CP0416939
Compound Name
N-[(4-methylphenyl)methyl]benzimidazole-1-carboxamide
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Structure
Formula
C16H15N3O
Molecular Weight
265.316
Canonical SMILES
Cc1ccc(CNC(=O)n2cnc3ccccc23)cc1
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InChI
InChI=1S/C16H15N3O/c1-12-6-8-13(9-7-12)10-17-16(20)19-11-18-14-4-2-3-5-15(14)19/h2-9,11H,10H2,1H3,(H,17,20)
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InChIKey
SHNPPRYEYYZNRR-UHFFFAOYSA-N
Physicochemical Property
logP
3.10262
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
46.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 137651390
ChEMBL ID
CHEMBL4075846
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: PT04305, Acid ceramidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 14.8 nM
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   LI
   LO
   TS
CL000045 A-375 Homo sapiens (Human)  1
1
IC50 = 505.3 nM
   TI
   LI
   LO
   TS
CL000327 G-361 Homo sapiens (Human)  1
1
IC50 = 928.3 nM
   TI
   LI
   LO
   TS