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2-Hydroxy-5-[(2-thioxo-2,3-dihydro-benzoimidazol-1-ylmethyl)-amino]-benzoic acid

ID: ALA289069

Chembl Id: CHEMBL289069

PubChem CID: 15520072

Max Phase: Preclinical

Molecular Formula: C15H13N3O3S

Molecular Weight: 315.35

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)c1cc(NCn2c(S)nc3ccccc32)ccc1O

Standard InChI: InChI=1S/C15H13N3O3S/c19-13-6-5-9(7-10(13)14(20)21)16-8-18-12-4-2-1-3-11(12)17-15(18)22/h1-7,16,19H,8H2,(H,17,22)(H,20,21)

Standard InChI Key: CQFKDRSMKAQABA-UHFFFAOYSA-N

Parent:

ALA289069
2-hydroxy-5-[(2-sulfanylidene-3H-benzimidazol-1-yl)methylamino]benzoic acid

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: 315.35	Molecular Weight (Monoisotopic): 315.0678	AlogP: 2.80	#Rotatable Bonds: 4
Polar Surface Area: 87.38	Molecular Species: ACID	HBA: 6	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 2.66	CX Basic pKa: 4.37	CX LogP: 2.54	CX LogD: 0.18
Aromatic Rings: 3	Heavy Atoms: 22	QED Weighted: 0.44	Np Likeness Score: -1.32

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]
2. He Y, Zeng LF, Yu ZH, He R, Liu S, Zhang ZY.. (2012) Bicyclic benzofuran and indole-based salicylic acids as protein tyrosine phosphatase inhibitors., 20 (6): [PMID:22133902] [10.1016/j.bmc.2011.11.004]

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