ID: ALA4080882

Max Phase: Preclinical

Molecular Formula: C13H8ClNS3

Molecular Weight: 309.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(SSc2nc3ccccc3s2)cc1

Standard InChI:  InChI=1S/C13H8ClNS3/c14-9-5-7-10(8-6-9)17-18-13-15-11-3-1-2-4-12(11)16-13/h1-8H

Standard InChI Key:  JYSWAWXDFCYAMR-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: 309.87

Molecular Weight (Monoisotopic): 308.9507

AlogP: 5.75

#Rotatable Bonds: 3

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.52

CX LogP: 6.00

CX LogD: 6.00

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.57

Np Likeness Score: -1.69

References

1. Fong J, Yuan M, Jakobsen TH, Mortensen KT, Delos Santos MM, Chua SL, Yang L, Tan CH, Nielsen TE, Givskov M..  (2017)  Disulfide Bond-Containing Ajoene Analogues As Novel Quorum Sensing Inhibitors of Pseudomonas aeruginosa.,  60  (1): [PMID:27977197] [10.1021/acs.jmedchem.6b01025]

2. Xu YX,Huang YY,Song RR,Ren YL,Chen X,Zhang C,Mao F,Li XK,Zhu J,Ni SS,Wan J,Li J.  (2020)  Development of disulfide-derived fructose-1,6-bisphosphatase (FBPase) covalent inhibitors for the treatment of type 2 diabetes.,  203  [PMID:32711108] [10.1016/j.ejmech.2020.112500]

Source

Source(1):

• Scientific Literature