ID: ALA166440

Max Phase: Preclinical

Molecular Formula: C11H10Cl2N2O2

Molecular Weight: 273.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1cc2c(cc1Cl)OC(C1=NCCN1)CO2

Standard InChI:  InChI=1S/C11H10Cl2N2O2/c12-6-3-8-9(4-7(6)13)17-10(5-16-8)11-14-1-2-15-11/h3-4,10H,1-2,5H2,(H,14,15)

Standard InChI Key:  YKARXLHSPKECRO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 273.12

Molecular Weight (Monoisotopic): 272.0119

AlogP: 2.13

#Rotatable Bonds: 1

Polar Surface Area: 42.85

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.62

CX LogP: 1.98

CX LogD: 0.76

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.85

Np Likeness Score: -0.03

References

1. Chapleo CB, Myers PL, Butler RC, Doxey JC, Roach AG, Smith CF..  (1983)  alpha-adrenoreceptor reagents. 1. Synthesis of some 1,4-benzodioxans as selective presynaptic alpha 2-adrenoreceptor antagonists and potential antidepressants.,  26  (6): [PMID:6133953] [10.1021/jm00360a008]

Source

Source(1):

• Scientific Literature