ID: ALA2418902

Max Phase: Preclinical

Molecular Formula: C20H12BrCl2N3O5S

Molecular Weight: 557.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(OCc2nc3cc(Br)ccc3n2S(=O)(=O)c2cc(Cl)ccc2Cl)cc1

Standard InChI:  InChI=1S/C20H12BrCl2N3O5S/c21-12-1-8-18-17(9-12)24-20(11-31-15-5-3-14(4-6-15)26(27)28)25(18)32(29,30)19-10-13(22)2-7-16(19)23/h1-10H,11H2

Standard InChI Key:  RKDQIBMAGUOATB-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: 557.21

Molecular Weight (Monoisotopic): 554.9058

AlogP: 5.83

#Rotatable Bonds: 6

Polar Surface Area: 104.33

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.09

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.22

Np Likeness Score: -1.90

References

1. Ranjith PK, Rajeesh P, Haridas KR, Susanta NK, Row TN, Rishikesan R, Kumari NS..  (2013)  Design and synthesis of positional isomers of 5 and 6-bromo-1-[(phenyl)sulfonyl]-2-[(4-nitrophenoxy)methyl]-1H-benzimidazoles as possible antimicrobial and antitubercular agents.,  23  (18): [PMID:23942420] [10.1016/j.bmcl.2013.06.072]

Source

Source(1):

• Scientific Literature