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8-(4-(2-(4-(3-(2-(Dimethylamino)ethyl)phenyl)piperidin-1-yl)ethyl)-1H-pyrazol-1-yl)pyrido[3,4-d]pyrimidin-4(3H)-one ID: ALA4438830
Chembl Id: CHEMBL4438830
PubChem CID: 138753211
Max Phase: Preclinical
Molecular Formula: C27H33N7O
Molecular Weight: 471.61
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)CCc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
Standard InChI: InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(H,29,30,35)
Standard InChI Key: VQBICUVJQVNKBH-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 471.61Molecular Weight (Monoisotopic): 471.2747AlogP: 3.03#Rotatable Bonds: 8Polar Surface Area: 82.94Molecular Species: BASEHBA: 7HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.14CX Basic pKa: 9.44CX LogP: 2.54CX LogD: -0.72Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.43Np Likeness Score: -1.06
References 1. Le Bihan YV, Lanigan RM, Atrash B, McLaughlin MG, Velupillai S, Malcolm AG, England KS, Ruda GF, Mok NY, Tumber A, Tomlin K, Saville H, Shehu E, McAndrew C, Carmichael L, Bennett JM, Jeganathan F, Eve P, Donovan A, Hayes A, Wood F, Raynaud FI, Fedorov O, Brennan PE, Burke R, van Montfort RLM, Rossanese OW, Blagg J, Bavetsias V.. (2019) C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays., 177 [PMID:31158747 ] [10.1016/j.ejmech.2019.05.041 ]