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

྾

Home
Compounds
ALA4792963

2-hydroxy-5-(5-((3-oxobenzo[b]thiophen-2(3H)-ylidene)methyl)furan-2-yl)benzoic acid

ID: ALA4792963

Chembl Id: CHEMBL4792963

PubChem CID: 57411881

Max Phase: Preclinical

Molecular Formula: C20H12O5S

Molecular Weight: 364.38

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)c1cc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)ccc1O

Standard InChI: InChI=1S/C20H12O5S/c21-15-7-5-11(9-14(15)20(23)24)16-8-6-12(25-16)10-18-19(22)13-3-1-2-4-17(13)26-18/h1-10,21H,(H,23,24)/b18-10-

Standard InChI Key: SEYBOOOGSOESAD-ZDLGFXPLSA-N

Alternative Forms

Parent:

ALA4792963
2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid

Associated Targets(Human)

DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)

Discover Target: DUSP3

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

PTPN5 Tchem Tyrosine-protein phosphatase non-receptor type 5 (536 Activities)

Discover Target: PTPN5

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

PTPN22 Tchem Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP (1215 Activities)

Discover Target: PTPN22

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

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

Discover Target: PTPN1

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

PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)

Discover Target: PTPN7

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

PPM1B Tchem Protein phosphatase 2C beta (71 Activities)

Discover Target: PPM1B

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

PPM1G Tbio Protein phosphatase 1G (12 Activities)

Discover Target: PPM1G

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

PTPRO Tbio Receptor-type tyrosine-protein phosphatase O (15 Activities)

Discover Target: PTPRO

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

Associated Targets(non-human)

Ptpn5 Tyrosine-protein phosphatase non-receptor type 5 (14 Activities)

Discover Target: Ptpn5

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

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

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

Mechanisms of Action

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

Calculated Properties

Molecular Weight: 364.38	Molecular Weight (Monoisotopic): 364.0405	AlogP: 4.68	#Rotatable Bonds: 3
Polar Surface Area: 87.74	Molecular Species: ACID	HBA: 5	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 2.65	CX Basic pKa: ┄	CX LogP: 4.31	CX LogD: 0.80
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.66	Np Likeness Score: -0.77

References

1. Hou X,Sun JP,Ge L,Liang X,Li K,Zhang Y,Fang H. (2020) Inhibition of striatal-enriched protein tyrosine phosphatase by targeting computationally revealed cryptic pockets., 190 [PMID:32078861] [10.1016/j.ejmech.2020.112131]

Source

Source(1):

Scientific Literature