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(5,7-dimethyl-6-(4-methylbenzyl)pyrazolo[1,5-a]pyrimidin-3-yl)(4-(2-(trifluoromethyl)phenyl)piperazin-1-yl)methanone ID: ALA5171017
Chembl Id: CHEMBL5171017
PubChem CID: 168269579
Max Phase: Preclinical
Molecular Formula: C28H28F3N5O
Molecular Weight: 507.56
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5ccccc5C(F)(F)F)CC4)cnn3c2C)cc1
Standard InChI: InChI=1S/C28H28F3N5O/c1-18-8-10-21(11-9-18)16-22-19(2)33-26-23(17-32-36(26)20(22)3)27(37)35-14-12-34(13-15-35)25-7-5-4-6-24(25)28(29,30)31/h4-11,17H,12-16H2,1-3H3
Standard InChI Key: UFKOEHODOAKUAZ-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 507.56Molecular Weight (Monoisotopic): 507.2246AlogP: 5.23#Rotatable Bonds: 4Polar Surface Area: 53.74Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 0.62CX LogP: 5.50CX LogD: 5.50Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.38Np Likeness Score: -1.79
References 1. Zhang G, Wang F, Li S, Cheng KW, Zhu Y, Huo R, Abdukirim E, Kang G, Chou TF.. (2022) Discovery of small-molecule inhibitors of RUVBL1/2 ATPase., 62 [PMID:35364523 ] [10.1016/j.bmc.2022.116726 ]