ID: ALA2228960

Max Phase: Preclinical

Molecular Formula: C9H7BrN2O3S

Molecular Weight: 303.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1nnc(-c2ccccc2Br)o1

Standard InChI:  InChI=1S/C9H7BrN2O3S/c1-16(13,14)9-12-11-8(15-9)6-4-2-3-5-7(6)10/h2-5H,1H3

Standard InChI Key:  BXGUSEHAOHEYBQ-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: 303.14

Molecular Weight (Monoisotopic): 301.9361

AlogP: 1.90

#Rotatable Bonds: 2

Polar Surface Area: 73.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.27

CX LogD: 1.27

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.85

Np Likeness Score: -1.21

References

1. Xu WM, Han FF, He M, Hu DY, He J, Yang S, Song BA..  (2012)  Inhibition of tobacco bacterial wilt with sulfone derivatives containing an 1,3,4-oxadiazole moiety.,  60  (4): [PMID:22208183] [10.1021/jf203772d]

2. Xu W, He J, He M, Han F, Chen X, Pan Z, Wang J, Tong M..  (2011)  Synthesis and antifungal activity of novel sulfone derivatives containing 1,3,4-oxadiazole moieties.,  16  (11): [PMID:22045041] [10.3390/molecules16119129]

Source

Source(1):

• Scientific Literature