ID: ALA3098887

Max Phase: Preclinical

Molecular Formula: C14H12ClN3O4S

Molecular Weight: 353.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NS(=O)(=O)c2ccco2)ccc1-n1cnc(Cl)c1

Standard InChI:  InChI=1S/C14H12ClN3O4S/c1-21-12-7-10(17-23(19,20)14-3-2-6-22-14)4-5-11(12)18-8-13(15)16-9-18/h2-9,17H,1H3

Standard InChI Key:  DGISPBIZWJJKJV-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: 353.79

Molecular Weight (Monoisotopic): 353.0237

AlogP: 2.93

#Rotatable Bonds: 5

Polar Surface Area: 86.36

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.66

CX Basic pKa: 3.41

CX LogP: 2.12

CX LogD: 1.23

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -1.50

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