ID: ALA2418897

Max Phase: Preclinical

Molecular Formula: C21H16BrN3O5S

Molecular Weight: 502.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3ccc(Br)cc32)c1

Standard InChI:  InChI=1S/C21H16BrN3O5S/c1-14-3-2-4-18(11-14)31(28,29)24-20-12-15(22)5-10-19(20)23-21(24)13-30-17-8-6-16(7-9-17)25(26)27/h2-12H,13H2,1H3

Standard InChI Key:  YBWTVOCSQBBEPH-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: 502.35

Molecular Weight (Monoisotopic): 500.9994

AlogP: 4.83

#Rotatable Bonds: 6

Polar Surface Area: 104.33

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.22

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: -1.76

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