ID: ALA3629190

Max Phase: Preclinical

Molecular Formula: C11H7N3OS

Molecular Weight: 229.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1nccnc1[S+]([O-])c1ccccc1

Standard InChI:  InChI=1S/C11H7N3OS/c12-8-10-11(14-7-6-13-10)16(15)9-4-2-1-3-5-9/h1-7H

Standard InChI Key:  XKAYCNDITXJGFI-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: 229.26

Molecular Weight (Monoisotopic): 229.0310

AlogP: 1.51

#Rotatable Bonds: 2

Polar Surface Area: 72.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -0.84

References

1. Rajamuthiah R, Jayamani E, Majed H, Conery AL, Kim W, Kwon B, Fuchs BB, Kelso MJ, Ausubel FM, Mylonakis E..  (2015)  Antibacterial properties of 3-(phenylsulfonyl)-2-pyrazinecarbonitrile.,  25  (22): [PMID:26459212] [10.1016/j.bmcl.2015.09.066]

Source

Source(1):

• Scientific Literature