ID: ALA4471476

Max Phase: Preclinical

Molecular Formula: C20H21FN4S

Molecular Weight: 368.48

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  FCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1

Standard InChI:  InChI=1S/C20H21FN4S/c21-11-14-1-3-16(4-2-14)19-5-6-20(26-19)17-12-25(23-22-17)18-13-24-9-7-15(18)8-10-24/h1-6,12,15,18H,7-11,13H2/t18-/m0/s1

Standard InChI Key:  MWJUTKNBZURWNV-SFHVURJKSA-N

Associated Targets(Human)

Serotonin 3a (5-HT3a) receptor 3366 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

SH-SY5Y 11521 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Neuronal acetylcholine receptor protein alpha-7 subunit 3047 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Properties

Molecular Weight: 368.48Molecular Weight (Monoisotopic): 368.1471AlogP: 4.41#Rotatable Bonds: 4
Polar Surface Area: 33.95Molecular Species: BASEHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 9.16CX LogP: 3.97CX LogD: 2.21
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.68Np Likeness Score: -0.90

References

1. Ouach A, Vercouillie J, Bertrand E, Rodrigues N, Pin F, Serriere S, Boiaryna L, Chartier A, Percina N, Tangpong P, Gulhan Z, Mothes C, Deloye JB, Guilloteau D, Page G, Suzenet F, Buron F, Chalon S, Routier S..  (2019)  Bis(het)aryl-1,2,3-triazole quinuclidines as α7 nicotinic acetylcholine receptor ligands: Synthesis, structure affinity relationships, agonism activity, [18F]-radiolabeling and PET study in rats.,  179  [PMID:31271958] [10.1016/j.ejmech.2019.06.049]

Source