ID: ALA2418883

Max Phase: Preclinical

Molecular Formula: C21H13BrN4O5S

Molecular Weight: 513.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cccc(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3cc(Br)ccc32)c1

Standard InChI:  InChI=1S/C21H13BrN4O5S/c22-15-4-9-20-19(11-15)24-21(13-31-17-7-5-16(6-8-17)26(27)28)25(20)32(29,30)18-3-1-2-14(10-18)12-23/h1-11H,13H2

Standard InChI Key:  DBTLDYGLIAALQP-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: 513.33

Molecular Weight (Monoisotopic): 511.9790

AlogP: 4.39

#Rotatable Bonds: 6

Polar Surface Area: 128.12

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.09

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -1.97

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