The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
8-(4-(1-(Cyclobutylmethyl)piperidin-4-yl)-1H-pyrazol-1-yl)pyrido[3,4-d]pyrimidin-4(3H)-one ID: ALA4525269
Chembl Id: CHEMBL4525269
PubChem CID: 138753212
Max Phase: Preclinical
Molecular Formula: C20H24N6O
Molecular Weight: 364.45
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
Standard InChI: InChI=1S/C20H24N6O/c27-20-17-4-7-21-19(18(17)22-13-23-20)26-12-16(10-24-26)15-5-8-25(9-6-15)11-14-2-1-3-14/h4,7,10,12-15H,1-3,5-6,8-9,11H2,(H,22,23,27)
Standard InChI Key: FQYVJQRHNLIPIK-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: 364.45Molecular Weight (Monoisotopic): 364.2012AlogP: 2.48#Rotatable Bonds: 4Polar Surface Area: 79.70Molecular Species: BASEHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.16CX Basic pKa: 9.46CX LogP: 1.52CX LogD: -0.28Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.77Np Likeness Score: -1.15
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 ]