ID: ALA2418898

Max Phase: Preclinical

Molecular Formula: C14H12BrN3O

Molecular Weight: 318.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(OCc2nc3cc(Br)ccc3[nH]2)cc1

Standard InChI:  InChI=1S/C14H12BrN3O/c15-9-1-6-12-13(7-9)18-14(17-12)8-19-11-4-2-10(16)3-5-11/h1-7H,8,16H2,(H,17,18)

Standard InChI Key:  NLKQUJYMFUXDEF-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: 318.17

Molecular Weight (Monoisotopic): 317.0164

AlogP: 3.49

#Rotatable Bonds: 3

Polar Surface Area: 63.93

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.08

CX Basic pKa: 5.08

CX LogP: 2.84

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -1.34

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