SID56436736

ID: ALA1716859

Chembl Id: CHEMBL1716859

PubChem CID: 836241

Max Phase: Preclinical

Molecular Formula: C15H15NO

Molecular Weight: 225.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccccc2)cc1C

Standard InChI:  InChI=1S/C15H15NO/c1-11-8-9-14(10-12(11)2)16-15(17)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,16,17)

Standard InChI Key:  UCAIXIMMSIJHND-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1716859

   N-(3,4-dimethylphenyl)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 225.29

Molecular Weight (Monoisotopic): 225.1154

AlogP: 3.56

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: -1.62

References

1. PubChem BioAssay data set, 

2. Kanyanta M, Lengwe C, Mambwe D, Francisco KR, Liu LJ, Uli Sun Y, Amarasinghe DK, Caffrey CR, Mubanga Cheuka P..  (2023)  Activity of N-phenylbenzamide analogs against the neglected disease pathogen, Schistosoma mansoni.,  82  [PMID:36736493] [10.1016/j.bmcl.2023.129164]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays