2-(6,7-Dichloro-2,3-dihydro-benzofuran-2-yl)-4,5-dihydro-1H-imidazole hydrochloride

ID: ALA538563

Chembl Id: CHEMBL538563

PubChem CID: 45265594

Max Phase: Preclinical

Molecular Formula: C11H11Cl3N2O

Molecular Weight: 257.12

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.Clc1ccc2c(c1Cl)OC(C1=NCCN1)C2

Standard InChI:  InChI=1S/C11H10Cl2N2O.ClH/c12-7-2-1-6-5-8(11-14-3-4-15-11)16-10(6)9(7)13;/h1-2,8H,3-5H2,(H,14,15);1H

Standard InChI Key:  PLXVZPIYSKSMPB-UHFFFAOYSA-N

Associated Targets(non-human)

Adra2b Alpha-2 adrenergic receptor (120 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra1b Adrenergic receptor alpha-1 (5652 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: 257.12Molecular Weight (Monoisotopic): 256.0170AlogP: 2.30#Rotatable Bonds: 1
Polar Surface Area: 33.62Molecular Species: BASEHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.10CX LogP: 2.35CX LogD: 0.71
Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.84Np Likeness Score: 0.06

References

1. Chapleo CB, Myers PL, Butler RC, Davis JA, Doxey JC, Higgins SD, Myers M, Roach AG, Smith CF, Stillings MR..  (1984)  Alpha-adrenoreceptor reagents. 2. Effects of modification of the 1,4-benzodioxan ring system on alpha-adrenoreceptor activity.,  27  (5): [PMID:6143826] [10.1021/jm00371a003]

Source