[2-(3,4-Dimethoxy-phenyl)-ethyl]-[2-hydroxy-3-(5-oxo-4a,5-dihydro-naphthalen-1-yloxy)-propyl]-ammonium

ID: ALA1160728

Chembl Id: CHEMBL1160728

PubChem CID: 44329245

Max Phase: Preclinical

Molecular Formula: C23H27NO5

Molecular Weight: 397.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCNC[C@H](O)COC2=CC=CC3C(=O)C=CC=C23)cc1OC

Standard InChI:  InChI=1S/C23H27NO5/c1-27-22-10-9-16(13-23(22)28-2)11-12-24-14-17(25)15-29-21-8-4-5-18-19(21)6-3-7-20(18)26/h3-10,13,17-18,24-25H,11-12,14-15H2,1-2H3/t17-,18?/m0/s1

Standard InChI Key:  UZPFZRQFSDUAGH-ZENAZSQFSA-N

Alternative Forms

1. Parent:

   

   ALA1160728

   5-[(2S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8aH-naphthalen-1-one

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: 397.47

Molecular Weight (Monoisotopic): 397.1889

AlogP: 2.35

#Rotatable Bonds: 10

Polar Surface Area: 77.02

Molecular Species: ZWITTERION

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.02

CX Basic pKa: 9.41

CX LogP: 0.02

CX LogD: 0.01

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: 0.55

References

1. Linschoten MR, Bultsma T, IJzerman AP, Timmerman H..  (1986)  Mapping the turkey erythrocyte beta receptor: a distance geometry approach.,  29  (2): [PMID:3005570] [10.1021/jm00152a017]

Source

Source(1):

• Scientific Literature