ID: ALA557584

Max Phase: Preclinical

Molecular Formula: C22H35Cl2N3

Molecular Weight: 339.53

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cl.Cl.c1ccc2c(C3CCN(CCCCN4CCCCC4)CC3)c[nH]c2c1

Standard InChI:  InChI=1S/C22H33N3.2ClH/c1-4-12-24(13-5-1)14-6-7-15-25-16-10-19(11-17-25)21-18-23-22-9-3-2-8-20(21)22;;/h2-3,8-9,18-19,23H,1,4-7,10-17H2;2*1H

Standard InChI Key:  SXYHQSKOLZQQPS-UHFFFAOYSA-N

Associated Targets(non-human)

Alpha adrenergic receptor 1A and 1B 134 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Alpha-1b adrenergic receptor 2470 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Alpha-1a adrenergic receptor 3346 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: 339.53Molecular Weight (Monoisotopic): 339.2674AlogP: 4.61#Rotatable Bonds: 6
Polar Surface Area: 22.27Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 10.07CX LogP: 4.01CX LogD: -0.33
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.78Np Likeness Score: -0.68

References

1. Hayashi R, Ohmori E, Isogaya M, Moriwaki M, Kumagai H..  (2006)  Design and synthesis of selective alpha1B adrenoceptor antagonists.,  16  (15): [PMID:16723224] [10.1016/j.bmcl.2006.05.002]

Source