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Compounds
ALA61458

4-[8-[1-Carboxy-2-(4-oxo-4H-thiochromen-6-yl)-ethylcarbamoyl]-1,3-dioxo-2-(4-phenoxy-phenyl)-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]-butyric acid

ID: ALA61458

Chembl Id: CHEMBL61458

PubChem CID: 44305731

Max Phase: Preclinical

Molecular Formula: C35H30N4O9S

Molecular Weight: 682.71

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)CCCC1C=CC(C(=O)NC(Cc2ccc3sccc(=O)c3c2)C(=O)O)n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c(=O)n21

Standard InChI: InChI=1S/C35H30N4O9S/c40-29-17-18-49-30-16-9-21(19-26(29)30)20-27(33(44)45)36-32(43)28-15-12-23(5-4-8-31(41)42)38-34(46)37(35(47)39(28)38)22-10-13-25(14-11-22)48-24-6-2-1-3-7-24/h1-3,6-7,9-19,23,27-28H,4-5,8,20H2,(H,36,43)(H,41,42)(H,44,45)

Standard InChI Key: UEPSGSINRCDFMI-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA61458
4-[5-[[1-Carboxy-2-(4-oxothiochromen-6-yl)ethyl]carbamoyl]-1,3-dioxo-2-(4-phenoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]butanoic acid

Associated Targets(Human)

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

PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)

Discover Target: PTPN2

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

PTPRF Tchem Receptor-type tyrosine-protein phosphatase F (LAR) (718 Activities)

Discover Target: PTPRF

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

PTPRCAP Tbio Protein tyrosine phosphatase receptor type C-associated protein (32 Activities)

Discover Target: PTPRCAP

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: Small molecule	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: 682.71	Molecular Weight (Monoisotopic): 682.1733	AlogP: 3.89	#Rotatable Bonds: 12
Polar Surface Area: 178.93	Molecular Species: ACID	HBA: 11	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.11	CX Basic pKa: ┄	CX LogP: 4.33	CX LogD: -2.40
Aromatic Rings: 5	Heavy Atoms: 49	QED Weighted: 0.16	Np Likeness Score: -0.27

References

1. Yan Z, Kahn M, Qabar M, Urban J, Kim HO, Blaskovich MA.. (2003) Design and synthesis of phosphotyrosine mimetics., 13 (12): [PMID:12781200] [10.1016/s0960-894x(03)00253-1]

Source

Source(1):

Scientific Literature