ID: ALA158690

Max Phase: Preclinical

Molecular Formula: C25H31N3O2

Molecular Weight: 405.54

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1cccc(N2CCN(CCCCOc3ccc4ccc(O)nc4c3)CC2)c1C

Standard InChI:  InChI=1S/C25H31N3O2/c1-19-6-5-7-24(20(19)2)28-15-13-27(14-16-28)12-3-4-17-30-22-10-8-21-9-11-25(29)26-23(21)18-22/h5-11,18H,3-4,12-17H2,1-2H3,(H,26,29)

Standard InChI Key:  MSMRKJNOOINZHV-UHFFFAOYSA-N

Associated Targets(non-human)

Dopamine transporter 139 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mus musculus 284745 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Alpha-1 adrenergic receptor 91 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

Properties

Molecular Weight: 405.54Molecular Weight (Monoisotopic): 405.2416AlogP: 4.54#Rotatable Bonds: 7
Polar Surface Area: 48.83Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.94CX Basic pKa: 8.35CX LogP: 5.63CX LogD: 4.63
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.59Np Likeness Score: -1.39

References

1. Oshiro Y, Sato S, Kurahashi N, Tanaka T, Kikuchi T, Tottori K, Uwahodo Y, Nishi T..  (1998)  Novel antipsychotic agents with dopamine autoreceptor agonist properties: synthesis and pharmacology of 7-[4-(4-phenyl-1-piperazinyl)butoxy]-3,4-dihydro-2(1H)-quinolinone derivatives.,  41  (5): [PMID:9513593] [10.1021/jm940608g]

Source