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Compounds
ALA3703949

US9062045, 12

ID: ALA3703949

Chembl Id: CHEMBL3703949

PubChem CID: 71534666

Max Phase: Preclinical

Molecular Formula: C24H21N7OS

Molecular Weight: 455.55

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CC7(COC7)C6)cc5c4)n3c2)cn1

Standard InChI: InChI=1S/C24H21N7OS/c1-29-10-18(8-26-29)16-2-5-22-27-28-23(31(22)11-16)33-20-3-4-21-17(7-20)6-19(9-25-21)30-12-24(13-30)14-32-15-24/h2-11H,12-15H2,1H3

Standard InChI Key: GNCNEAGBGRHTAT-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3703949
6-[6-[[6-(1-Methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane

Associated Targets(Human)

MET Tclin Hepatocyte growth factor receptor (10718 Activities)

Discover Target: MET

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

AOX1 Tchem Aldehyde oxidase (429 Activities)

Discover Target: AOX1

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

Associated Targets(non-human)

Aox1 Aldehyde oxidase (19 Activities)

Discover Target: Aox1

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

Aox1 Aldehyde oxidase (45 Activities)

Discover Target: Aox1

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

AOX1 Aldehyde oxidase (16 Activities)

Discover Target: AOX1

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: 455.55	Molecular Weight (Monoisotopic): 455.1528	AlogP: 3.67	#Rotatable Bonds: 4
Polar Surface Area: 73.37	Molecular Species: NEUTRAL	HBA: 9	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 4.42	CX LogP: 2.47	CX LogD: 2.47
Aromatic Rings: 5	Heavy Atoms: 33	QED Weighted: 0.41	Np Likeness Score: -1.92

References

1. (2015) Triazolopyridine compounds,
2. Manevski N, King L, Pitt WR, Lecomte F, Toselli F.. (2019) Metabolism by Aldehyde Oxidase: Drug Design and Complementary Approaches to Challenges in Drug Discovery., 62 (24): [PMID:31385704] [10.1021/acs.jmedchem.9b00875]

Source

Source(2):