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Compounds
ALA202197

ID: ALA202197

Max Phase: Preclinical

Molecular Formula: C23H18N2O5

Molecular Weight: 402.41

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: NCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1

Standard InChI: InChI=1S/C23H18N2O5/c24-11-14-1-3-16(4-2-14)23(28)19-10-9-18-20(19)12-30-25-22(18)15-5-7-17(8-6-15)29-13-21(26)27/h1-10,12H,11,13,24H2,(H,26,27)

Standard InChI Key: IFFRDFVDIMGZEB-UHFFFAOYSA-N

Associated Targets(Human)

Protein-tyrosine phosphatase 1B 8528 Activities

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

Serine/threonine protein phosphatase PP1-gamma catalytic subunit 63 Activities

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

Leukocyte common antigen 2317 Activities

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

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

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

Dual specificity phosphatase Cdc25A 619 Activities

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

Dual specificity phosphatase Cdc25B 1099 Activities

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

Dual specificity phosphatase Cdc25C 295 Activities

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

Associated Targets(non-human)

Tyrosine-protein phosphatase yopH 49 Activities

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

Properties

Molecular Weight: 402.41	Molecular Weight (Monoisotopic): 402.1216	AlogP: 3.60	#Rotatable Bonds: 7
Polar Surface Area: 115.65	Molecular Species: ZWITTERION	HBA: 6	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 7	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.94	CX Basic pKa: 8.96	CX LogP: 1.00	CX LogD: 0.99
Aromatic Rings: 2	Heavy Atoms: 30	QED Weighted: 0.45	Np Likeness Score: -0.50

References

1. Cho SY, Baek JY, Han SS, Kang SK, Ha JD, Ahn JH, Lee JD, Kim KR, Cheon HG, Rhee SD, Yang SD, Yon GH, Pak CS, Choi JK.. (2006) PTP-1B inhibitors: cyclopenta[d][1,2]-oxazine derivatives., 16 (3): [PMID:16289879] [10.1016/j.bmcl.2005.10.062]

Source

Source(1):

Scientific Literature