N-(2-Methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-2-(phenylamino)benzamide

ID: ALA1243167

Chembl Id: CHEMBL1243167

PubChem CID: 46929747

Max Phase: Preclinical

Molecular Formula: C30H26N6O2

Molecular Weight: 502.58

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)c(C)c2)n1

Standard InChI:  InChI=1S/C30H26N6O2/c1-20-19-22(38-29-24(12-8-17-32-29)27-16-18-33-30(31-2)36-27)14-15-25(20)35-28(37)23-11-6-7-13-26(23)34-21-9-4-3-5-10-21/h3-19,34H,1-2H3,(H,35,37)(H,31,33,36)

Standard InChI Key:  VHJIZZORCPKCDP-UHFFFAOYSA-N

Associated Targets(Human)

AURKA Tchem Aurora kinase A/Targeting protein for Xklp2 (24 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 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: 502.58Molecular Weight (Monoisotopic): 502.2117AlogP: 6.68#Rotatable Bonds: 8
Polar Surface Area: 101.06Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 3.15CX LogP: 7.46CX LogD: 7.46
Aromatic Rings: 5Heavy Atoms: 38QED Weighted: 0.22Np Likeness Score: -1.43

References

1. Cee VJ, Schenkel LB, Hodous BL, Deak HL, Nguyen HN, Olivieri PR, Romero K, Bak A, Be X, Bellon S, Bush TL, Cheng AC, Chung G, Coats S, Eden PM, Hanestad K, Gallant PL, Gu Y, Huang X, Kendall RL, Lin MH, Morrison MJ, Patel VF, Radinsky R, Rose PE, Ross S, Sun JR, Tang J, Zhao H, Payton M, Geuns-Meyer SD..  (2010)  Discovery of a potent, selective, and orally bioavailable pyridinyl-pyrimidine phthalazine aurora kinase inhibitor.,  53  (17): [PMID:20684549] [10.1021/jm100394y]

Source