SID24272682

ID: ALA1612418

Chembl Id: CHEMBL1612418

PubChem CID: 1109840

Max Phase: Preclinical

Molecular Formula: C22H20N4O2

Molecular Weight: 372.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4C)cc3n2)cc1

Standard InChI:  InChI=1S/C22H20N4O2/c1-15-7-10-18(11-8-15)26-24-19-12-9-17(13-20(19)25-26)23-22(27)14-28-21-6-4-3-5-16(21)2/h3-13H,14H2,1-2H3,(H,23,27)

Standard InChI Key:  LKAZLKLHUAIYCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1612418

   2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]acetamide

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: 372.43

Molecular Weight (Monoisotopic): 372.1586

AlogP: 4.05

#Rotatable Bonds: 5

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.33

CX Basic pKa: ┄

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -2.06

References

1. PubChem BioAssay data set, 

2. Flipo M, Willand N, Lecat-Guillet N, Hounsou C, Desroses M, Leroux F, Lens Z, Villeret V, Wohlkönig A, Wintjens R, Christophe T, Kyoung Jeon H, Locht C, Brodin P, Baulard AR, Déprez B..  (2012)  Discovery of novel N-phenylphenoxyacetamide derivatives as EthR inhibitors and ethionamide boosters by combining high-throughput screening and synthesis.,  55  (14): [PMID:22738293] [10.1021/jm300377g]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays