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Compounds
ALA570380

N-(5-(6,7-dimethoxyquinolin-4-yloxy)pyridin-2-yl)-2-oxo-1-phenyl-5-(thiophen-2-yl)-1,2-dihydropyridine-3-carboxamide

ID: ALA570380

Chembl Id: CHEMBL570380

PubChem CID: 45275055

Max Phase: Preclinical

Molecular Formula: C32H24N4O5S

Molecular Weight: 576.63

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4cc(-c5cccs5)cn(-c5ccccc5)c4=O)nc3)c2cc1OC

Standard InChI: InChI=1S/C32H24N4O5S/c1-39-27-16-23-25(17-28(27)40-2)33-13-12-26(23)41-22-10-11-30(34-18-22)35-31(37)24-15-20(29-9-6-14-42-29)19-36(32(24)38)21-7-4-3-5-8-21/h3-19H,1-2H3,(H,34,35,37)

Standard InChI Key: WZTFASVDMINVIL-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA570380
N-(5-(6,7-dimethoxyquinolin-4-yloxy)pyridin-2-yl)-2-oxo-1-phenyl-5-(thiophen-2-yl)-1,2-dihydropyridine-3-carboxamide

Associated Targets(Human)

PTK2B Tclin Protein tyrosine kinase 2 beta (2827 Activities)

Discover Target: PTK2B

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

PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)

Discover Target: PTK2

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

Associated Targets(non-human)

Ptk2b Protein-tyrosine kinase 2-beta (28 Activities)

Discover Target: Ptk2b

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: 576.63	Molecular Weight (Monoisotopic): 576.1467	AlogP: 6.57	#Rotatable Bonds: 8
Polar Surface Area: 104.57	Molecular Species: NEUTRAL	HBA: 9	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.88	CX Basic pKa: 5.86	CX LogP: 5.07	CX LogD: 5.06
Aromatic Rings: 6	Heavy Atoms: 42	QED Weighted: 0.22	Np Likeness Score: -1.23

References

1. Allen JG, Lee MR, Han CY, Scherrer J, Flynn S, Boucher C, Zhao H, O'Connor AB, Roveto P, Bauer D, Graceffa R, Richards WG, Babij P.. (2009) Identification of small molecule inhibitors of proline-rich tyrosine kinase 2 (Pyk2) with osteogenic activity in osteoblast cells., 19 (17): [PMID:19648005] [10.1016/j.bmcl.2009.07.084]

Source

Source(1):

Scientific Literature