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

Alternative Forms

  1. Parent:

    ALA3786829

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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: 433.52Molecular Weight (Monoisotopic): 433.2341AlogP: 5.54#Rotatable Bonds: 6
Polar Surface Area: 38.25Molecular Species: BASEHBA: 4HBD:
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 9.19CX LogP: 6.18CX LogD: 4.39
Aromatic 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]

Source