JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

2-((4-Chlorophenyl)disulfanyl)benzothiazole

ID: ALA4080882

Chembl Id: CHEMBL4080882

PubChem CID: 10828721

Max Phase: Preclinical

Molecular Formula: C13H8ClNS3

Molecular Weight: 309.87

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

FBP1 Tchem Fructose-1,6-bisphosphatase (1199 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pseudomonas aeruginosa (123386 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rhlR Regulatory protein RhlR (305 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RAW264.7 (28094 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

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: ┄
#RO5 Violations: 1	HBA (Lipinski): 1	HBD (Lipinski): ┄	#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

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(1):