ID: ALA2418903

Max Phase: Preclinical

Molecular Formula: C20H13BrN4O7S

Molecular Weight: 533.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(OCc2nc3cc(Br)ccc3n2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C20H13BrN4O7S/c21-13-5-10-17-16(11-13)22-20(12-32-15-8-6-14(7-9-15)24(26)27)23(17)33(30,31)19-4-2-1-3-18(19)25(28)29/h1-11H,12H2

Standard InChI Key:  DNZXUIGEHXYHGI-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: 533.32

Molecular Weight (Monoisotopic): 531.9688

AlogP: 4.43

#Rotatable Bonds: 7

Polar Surface Area: 147.47

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.08

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -1.65

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