ID: ALA538803

Max Phase: Preclinical

Molecular Formula: C12H14Cl2N2O

Molecular Weight: 236.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(Cl)cc2c1OC(C1=NCCN1)C2.Cl

Standard InChI:  InChI=1S/C12H13ClN2O.ClH/c1-7-4-9(13)5-8-6-10(16-11(7)8)12-14-2-3-15-12;/h4-5,10H,2-3,6H2,1H3,(H,14,15);1H

Standard InChI Key:  PBGFAQOVTDJZRT-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: 236.70

Molecular Weight (Monoisotopic): 236.0716

AlogP: 1.95

#Rotatable Bonds: 1

Polar Surface Area: 33.62

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.10

CX LogP: 2.26

CX LogD: 0.62

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.81

Np Likeness Score: 0.04

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

Source(1):

• Scientific Literature