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Compounds
ALA1527011

ID: ALA1527011

Max Phase: Preclinical

Molecular Formula: C15H12N2O

Molecular Weight: 236.27

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: Oc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1

Standard InChI: InChI=1S/C15H12N2O/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18)

Standard InChI Key: JAWYWGRTWUVTEN-UHFFFAOYSA-N

Associated Targets(Human)

Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities

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

Lysine-specific demethylase 4D-like 40243 Activities

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

Aldehyde dehydrogenase 1A1 77053 Activities

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

15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities

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

Lysosomal alpha-glucosidase 35701 Activities

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

Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities

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

Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities

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

HepG2 196354 Activities

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

Glucagon-like peptide 1 receptor 111429 Activities

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

Group X secretory phospholipase A2 219 Activities

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

Associated Targets(non-human)

Plasmodium falciparum 966862 Activities

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

Thioredoxin reductase 1, cytoplasmic 45279 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: 236.27	Molecular Weight (Monoisotopic): 236.0950	AlogP: 3.45	#Rotatable Bonds: 2
Polar Surface Area: 48.91	Molecular Species: NEUTRAL	HBA: 2	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.46	CX Basic pKa: 3.04	CX LogP: 3.84	CX LogD: 3.83
Aromatic Rings: 3	Heavy Atoms: 18	QED Weighted: 0.72	Np Likeness Score: -0.54

References

1. PubChem BioAssay data set,
2. Chen H, Knerr L, Åkerud T, Hallberg K, Öster L, Rohman M, Österlund K, Beisel HG, Olsson T, Brengdhal J, Sandmark J, Bodin C.. (2014) Discovery of a novel pyrazole series of group X secreted phospholipase A2 inhibitor (sPLA2X) via fragment based virtual screening., 24 (22): [PMID:25316315] [10.1016/j.bmcl.2014.09.058]

Source

Source(2):