ID: ALA2418899

Max Phase: Preclinical

Molecular Formula: C22H18BrN3O7S

Molecular Weight: 548.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC)c(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3cc(Br)ccc32)c1

Standard InChI:  InChI=1S/C22H18BrN3O7S/c1-31-17-8-10-20(32-2)21(12-17)34(29,30)25-19-9-3-14(23)11-18(19)24-22(25)13-33-16-6-4-15(5-7-16)26(27)28/h3-12H,13H2,1-2H3

Standard InChI Key:  JQSVITJMVKIKDH-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: 548.37

Molecular Weight (Monoisotopic): 547.0049

AlogP: 4.54

#Rotatable Bonds: 8

Polar Surface Area: 122.79

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.09

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -1.50

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