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

ID: ALA585927

Chembl Id: CHEMBL585927

PubChem CID: 44622837

Max Phase: Preclinical

Molecular Formula: C29H25N5O5

Molecular Weight: 523.55

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CNc1ccn(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1

Standard InChI:  InChI=1S/C29H25N5O5/c1-30-21-12-14-34(18-7-5-4-6-8-18)29(36)27(21)28(35)33-26-10-9-19(17-32-26)39-23-11-13-31-22-16-25(38-3)24(37-2)15-20(22)23/h4-17,30H,1-3H3,(H,32,33,35)

Standard InChI Key:  DSTDNBAORRODRL-UHFFFAOYSA-N

Associated Targets(Human)

PTK2B Tclin Protein tyrosine kinase 2 beta (2827 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EIF2AK3 Tchem Eukaryotic translation initiation factor 2-alpha kinase 3 (635 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EIF2AK2 Tchem Interferon-induced, double-stranded RNA-activated protein kinase (504 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Ptk2b Protein-tyrosine kinase 2-beta (3 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ptk2b Protein-tyrosine kinase 2-beta (28 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 523.55Molecular Weight (Monoisotopic): 523.1856AlogP: 4.88#Rotatable Bonds: 8
Polar Surface Area: 116.60Molecular Species: NEUTRALHBA: 9HBD: 2
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.81CX Basic pKa: 5.86CX LogP: 3.04CX LogD: 3.02
Aromatic Rings: 5Heavy Atoms: 39QED Weighted: 0.30Np Likeness Score: -0.97

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