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

Alternative Forms

  1. Parent:

    ALA3785134

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Associated Targets(non-human)

SIGMAR1 Sigma-1 receptor (3326 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 407.60Molecular Weight (Monoisotopic): 407.2937AlogP: 5.69#Rotatable Bonds: 9
Polar Surface Area: 38.25Molecular Species: BASEHBA: 4HBD:
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 10.11CX LogP: 6.62CX LogD: 3.96
Aromatic 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]

Source