ID: ALA2418894

Max Phase: Preclinical

Molecular Formula: C21H15BrFN3O5S

Molecular Weight: 520.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(F)cccc1S(=O)(=O)n1c(COc2ccc([N+](=O)[O-])cc2)nc2ccc(Br)cc21

Standard InChI:  InChI=1S/C21H15BrFN3O5S/c1-13-17(23)3-2-4-20(13)32(29,30)25-19-11-14(22)5-10-18(19)24-21(25)12-31-16-8-6-15(7-9-16)26(27)28/h2-11H,12H2,1H3

Standard InChI Key:  KVPZWJVLBMJSIH-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: 520.34

Molecular Weight (Monoisotopic): 518.9900

AlogP: 4.97

#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: 5.19

CX LogD: 5.19

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -1.75

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