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Compounds
ALA1608153

ID: ALA1608153

Max Phase: Preclinical

Molecular Formula: C24H19NO4

Molecular Weight: 385.42

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: O=C(Oc1ccc2ccccc2c1)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2

Standard InChI: InChI=1S/C24H19NO4/c26-23(27)22-19-7-3-6-18(19)20-13-16(9-11-21(20)25-22)24(28)29-17-10-8-14-4-1-2-5-15(14)12-17/h1-6,8-13,18-19,22,25H,7H2,(H,26,27)

Standard InChI Key: ANBUMOGSYDQGMP-UHFFFAOYSA-N

Associated Targets(Human)

Heat shock 70 kDa protein 1 164 Activities

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

Protein-tyrosine phosphatase LC-PTP 886 Activities

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

Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities

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

Heat shock cognate 71 kDa protein 193 Activities

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

LNCaP 8286 Activities

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

Ectonucleoside triphosphate diphosphohydrolase 5 478 Activities

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

Associated Targets(non-human)

Dual specificity protein phosphatase 6 459 Activities

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

Ectonucleoside triphosphate diphosphohydrolase 5 35 Activities

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

Uridylate kinase 158 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: 385.42	Molecular Weight (Monoisotopic): 385.1314	AlogP: 4.60	#Rotatable Bonds: 3
Polar Surface Area: 75.63	Molecular Species: ACID	HBA: 4	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.54	CX Basic pKa:	CX LogP: 4.54	CX LogD: 1.18
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.39	Np Likeness Score: -0.08

References

1. PubChem BioAssay data set,
2. (2012) Entpd5 inhibitors,

Source

Source(2):