(S)-2-[((2-(2,6-Dimethoxyphenoxy)ethyl)amino)methyl]-8-hydroxy-1,4-benzodioxane hydrochloride

ID: ALA2153551

Chembl Id: CHEMBL2153551

PubChem CID: 71454865

Max Phase: Preclinical

Molecular Formula: C19H24ClNO6

Molecular Weight: 361.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(O)c2O1.Cl

Standard InChI:  InChI=1S/C19H23NO6.ClH/c1-22-15-6-4-7-16(23-2)19(15)24-10-9-20-11-13-12-25-17-8-3-5-14(21)18(17)26-13;/h3-8,13,20-21H,9-12H2,1-2H3;1H/t13-;/m0./s1

Standard InChI Key:  IECDJRLGTAPRLT-ZOWNYOTGSA-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

Calculated Properties

Molecular Weight: 361.39

Molecular Weight (Monoisotopic): 361.1525

AlogP: 2.22

#Rotatable Bonds: 8

Polar Surface Area: 78.41

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.98

CX Basic pKa: 8.70

CX LogP: 1.98

CX LogD: 0.86

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: 0.24

References

1. Fumagalli L, Pallavicini M, Budriesi R, Gobbi M, Straniero V, Zagami M, Chiodini G, Bolchi C, Chiarini A, Micucci M, Valoti E..  (2012)  Affinity and activity profiling of unichiral 8-substituted 1,4-benzodioxane analogues of WB4101 reveals a potent and selective α1B-adrenoceptor antagonist.,  58  [PMID:23124215] [10.1016/j.ejmech.2012.09.049]

Source

Source(1):

• Scientific Literature