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2-Chloro-N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)-pyridin-2-yloxy)phenyl)benzamide ID: ALA1242978
Chembl Id: CHEMBL1242978
PubChem CID: 46929545
Max Phase: Preclinical
Molecular Formula: C24H20ClN5O2
Molecular Weight: 445.91
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Cl)cc2C)n1
Standard InChI: InChI=1S/C24H20ClN5O2/c1-15-14-16(29-22(31)17-6-3-4-8-19(17)25)9-10-21(15)32-23-18(7-5-12-27-23)20-11-13-28-24(26-2)30-20/h3-14H,1-2H3,(H,29,31)(H,26,28,30)
Standard InChI Key: XHCUYQWWUUSZAR-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 445.91Molecular Weight (Monoisotopic): 445.1306AlogP: 5.59#Rotatable Bonds: 6Polar Surface Area: 89.03Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 3.15CX LogP: 5.32CX LogD: 5.32Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.40Np Likeness Score: -1.65
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 ]