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4-((6-(4-methylpiperidin-1-yl)hexyl)oxy)-2-phenyl-5,6,7,8-tetrahydroquinazoline ID: ALA3785134
Chembl Id: CHEMBL3785134
PubChem CID: 127030707
Max Phase: Preclinical
Molecular Formula: C26H37N3O
Molecular Weight: 407.60
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC1CCN(CCCCCCOc2nc(-c3ccccc3)nc3c2CCCC3)CC1
Standard InChI: InChI=1S/C26H37N3O/c1-21-15-18-29(19-16-21)17-9-2-3-10-20-30-26-23-13-7-8-14-24(23)27-25(28-26)22-11-5-4-6-12-22/h4-6,11-12,21H,2-3,7-10,13-20H2,1H3
Standard InChI Key: UDNCTVUKVWOKSV-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: 407.60Molecular Weight (Monoisotopic): 407.2937AlogP: 5.69#Rotatable Bonds: 9Polar Surface Area: 38.25Molecular Species: BASEHBA: 4HBD: ┄#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 10.11CX LogP: 6.62CX LogD: 3.96Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.50Np Likeness Score: -1.21
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 ]