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1-(4-Chloro-phenyl)-2-[5-(4-fluoro-phenylamino)-[1,3,4]thiadiazol-2-ylsulfanyl]-ethanone

ID: ALA39953

Chembl Id: CHEMBL39953

PubChem CID: 9977034

Max Phase: Preclinical

Molecular Formula: C16H11ClFN3OS2

Molecular Weight: 379.87

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(CSc1nnc(Nc2ccc(F)cc2)s1)c1ccc(Cl)cc1

Standard InChI: InChI=1S/C16H11ClFN3OS2/c17-11-3-1-10(2-4-11)14(22)9-23-16-21-20-15(24-16)19-13-7-5-12(18)6-8-13/h1-8H,9H2,(H,19,20)

Standard InChI Key: KMGMXELATUYBFJ-UHFFFAOYSA-N

Parent:

ALA39953
1-(4-Chlorophenyl)-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)

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

PTPRA Tchem Receptor-type tyrosine-protein phosphatase alpha (287 Activities)

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

DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)

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

Ptprf Protein tyrosine phosphatase receptor type F (10 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: 379.87	Molecular Weight (Monoisotopic): 379.0016	AlogP: 5.05	#Rotatable Bonds: 6
Polar Surface Area: 54.88	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.40	CX Basic pKa: ┄	CX LogP: 4.85	CX LogD: 4.85
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.48	Np Likeness Score: -2.69

1. Sarmiento M, Wu L, Keng YF, Song L, Luo Z, Huang Z, Wu GZ, Yuan AK, Zhang ZY.. (2000) Structure-based discovery of small molecule inhibitors targeted to protein tyrosine phosphatase 1B., 43 (2): [PMID:10649970] [10.1021/jm990329z]

Source(1):