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4-(3-(4-methylpiperidin-1-yl)propoxy)-2-(4-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydroquinazoline ID: ALA3786829
Chembl Id: CHEMBL3786829
PubChem CID: 127030709
Max Phase: Preclinical
Molecular Formula: C24H30F3N3O
Molecular Weight: 433.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC1CCN(CCCOc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2CCCC3)CC1
Standard InChI: InChI=1S/C24H30F3N3O/c1-17-11-14-30(15-12-17)13-4-16-31-23-20-5-2-3-6-21(20)28-22(29-23)18-7-9-19(10-8-18)24(25,26)27/h7-10,17H,2-6,11-16H2,1H3
Standard InChI Key: ZCOQVRRBLIKGJA-UHFFFAOYSA-N
Associated Targets(non-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: 433.52Molecular Weight (Monoisotopic): 433.2341AlogP: 5.54#Rotatable Bonds: 6Polar Surface Area: 38.25Molecular Species: BASEHBA: 4HBD: ┄#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 9.19CX LogP: 6.18CX LogD: 4.39Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.56Np Likeness Score: -1.51
References 1. Lan Y, Songyang Y, Zhang L, Peng Y, Song J.. (2016) Synthesis and biological evaluation of novel 6,7-dihydro-5H-cyclopenta[d]pyrimidine and 5,6,7,8-tetrahydroquinazoline derivatives as sigma-1 (σ1) receptor antagonists for the treatment of pain., 26 (8): [PMID:26947609 ] [10.1016/j.bmcl.2016.02.077 ]