(S)-2-[((2-(2-methoxy-4-phenylphenoxy)ethyl)amino)methyl]-1,4-benzodioxane hydrochloride

ID: ALA214762

Chembl Id: CHEMBL214762

PubChem CID: 11994914

Max Phase: Preclinical

Molecular Formula: C24H26ClNO4

Molecular Weight: 391.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2ccccc2)ccc1OCCNC[C@H]1COc2ccccc2O1.Cl

Standard InChI:  InChI=1S/C24H25NO4.ClH/c1-26-24-15-19(18-7-3-2-4-8-18)11-12-22(24)27-14-13-25-16-20-17-28-21-9-5-6-10-23(21)29-20;/h2-12,15,20,25H,13-14,16-17H2,1H3;1H/t20-;/m0./s1

Standard InChI Key:  ZHJBQCNJMQLLPC-BDQAORGHSA-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: 391.47

Molecular Weight (Monoisotopic): 391.1784

AlogP: 4.17

#Rotatable Bonds: 8

Polar Surface Area: 48.95

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.78

CX LogP: 4.32

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -0.29

References

1. Pallavicini M, Budriesi R, Fumagalli L, Ioan P, Chiarini A, Bolchi C, Ugenti MP, Colleoni S, Gobbi M, Valoti E..  (2006)  WB4101-related compounds: new, subtype-selective alpha1-adrenoreceptor antagonists (or inverse agonists?).,  49  (24): [PMID:17125266] [10.1021/jm060358r]

Source

Source(1):

• Scientific Literature