(S)-2-[((2-(2-methoxy-5,6,7,8-tetrahydronaphthoxy)ethyl)amino)methyl]-1,4-benzodioxane hydrochloride

ID: ALA383938

Chembl Id: CHEMBL383938

PubChem CID: 11994797

Max Phase: Preclinical

Molecular Formula: C22H28ClNO4

Molecular Weight: 369.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)CCCC2.Cl

Standard InChI:  InChI=1S/C22H27NO4.ClH/c1-24-21-11-10-16-6-2-3-7-18(16)22(21)25-13-12-23-14-17-15-26-19-8-4-5-9-20(19)27-17;/h4-5,8-11,17,23H,2-3,6-7,12-15H2,1H3;1H/t17-;/m0./s1

Standard InChI Key:  KGWXTAUOHMLWSB-LMOVPXPDSA-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: 369.46

Molecular Weight (Monoisotopic): 369.1940

AlogP: 3.38

#Rotatable Bonds: 7

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: 8.80

CX LogP: 4.12

CX LogD: 2.71

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: 0.00

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