ID: ALA3098881

Max Phase: Preclinical

Molecular Formula: C17H14ClN3O2

Molecular Weight: 327.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NC(=O)c2ccccc2)ccc1-n1cnc(Cl)c1

Standard InChI:  InChI=1S/C17H14ClN3O2/c1-23-15-9-13(20-17(22)12-5-3-2-4-6-12)7-8-14(15)21-10-16(18)19-11-21/h2-11H,1H3,(H,20,22)

Standard InChI Key:  XQFPYEXIFZFMNM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 327.77

Molecular Weight (Monoisotopic): 327.0775

AlogP: 3.79

#Rotatable Bonds: 4

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.40

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.49

References

1. Ranjith PK, Pakkath R, Haridas KR, Kumari SN..  (2014)  Synthesis and characterization of new N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)amide/sulfonamide derivatives as possible antimicrobial and antitubercular agents.,  71  [PMID:24361479] [10.1016/j.ejmech.2013.11.002]

Source

Source(1):

• Scientific Literature