ID: ALA534944

Max Phase: Preclinical

Molecular Formula: C21H32Cl2N2O

Molecular Weight: 326.48

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cl.Cl.c1ccc2c(C3CCN(CCCN4CCCCC4)CC3)coc2c1

Standard InChI:  InChI=1S/C21H30N2O.2ClH/c1-4-11-22(12-5-1)13-6-14-23-15-9-18(10-16-23)20-17-24-21-8-3-2-7-19(20)21;;/h2-3,7-8,17-18H,1,4-6,9-16H2;2*1H

Standard InChI Key:  RTEHYRKTDNRHNE-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: 326.48Molecular Weight (Monoisotopic): 326.2358AlogP: 4.49#Rotatable Bonds: 5
Polar Surface Area: 19.62Molecular Species: BASEHBA: 3HBD: 0
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 9.57CX LogP: 3.55CX LogD: 1.18
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.81Np Likeness Score: -0.40

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