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4-(3'-Fluoro-4'-hydroxy-3-biphenyl)-5-phenylisoxazole-3-carboxylic Acid

ID: ALA4210532

Chembl Id: CHEMBL4210532

PubChem CID: 145966877

Max Phase: Preclinical

Molecular Formula: C22H14FNO4

Molecular Weight: 375.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2ccc(O)c(F)c2)c1

Standard InChI: InChI=1S/C22H14FNO4/c23-17-12-15(9-10-18(17)25)14-7-4-8-16(11-14)19-20(22(26)27)24-28-21(19)13-5-2-1-3-6-13/h1-12,25H,(H,26,27)

Standard InChI Key: FBTXCROSIHTIDC-UHFFFAOYSA-N

PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 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

ptbB Phosphotyrosine protein phosphatase (409 Activities)

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

ptbB Phosphotyrosine protein phosphatase ptpB (17 Activities)

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

J774.A1 (2436 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: 375.36	Molecular Weight (Monoisotopic): 375.0907	AlogP: 5.22	#Rotatable Bonds: 4
Polar Surface Area: 83.56	Molecular Species: ACID	HBA: 4	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.85	CX Basic pKa: ┄	CX LogP: 5.08	CX LogD: 1.80
Aromatic Rings: 4	Heavy Atoms: 28	QED Weighted: 0.51	Np Likeness Score: -0.52

1. Vickers CF, Silva APG, Chakraborty A, Fernandez P, Kurepina N, Saville C, Naranjo Y, Pons M, Schnettger LS, Gutierrez MG, Park S, Kreiswith BN, Perlin DS, Thomas EJ, Cavet JS, Tabernero L.. (2018) Structure-Based Design of MptpB Inhibitors That Reduce Multidrug-Resistant Mycobacterium tuberculosis Survival and Infection Burden in Vivo., 61 (18): [PMID:30153005] [10.1021/acs.jmedchem.8b00832]

Source(1):