N-((5,5-diphenyltetrahydrofuran-2-yl)methyl)-2-(2-methoxyphenoxy)ethanamine

ID: ALA1962769

Chembl Id: CHEMBL1962769

Max Phase: Preclinical

Molecular Formula: C26H29NO3

Molecular Weight: 403.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1OCCNCC1CCC(c2ccccc2)(c2ccccc2)O1

Standard InChI:  InChI=1S/C26H29NO3/c1-28-24-14-8-9-15-25(24)29-19-18-27-20-23-16-17-26(30-23,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,27H,16-20H2,1H3

Standard InChI Key:  YZLCDNYSBSWVBY-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1962769

   N-[(5,5-diphenyloxolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine

2. Parent:

   

   ALA1962769

   ---

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: 403.52

Molecular Weight (Monoisotopic): 403.2147

AlogP: 4.79

#Rotatable Bonds: 9

Polar Surface Area: 39.72

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.07

CX LogP: 5.01

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: 0.07

References

1. Cichero E, Espinoza S, Tonelli M, Franchini S, Gerasimov AS, Sorbi C, Gainetdinov RR, Brasili L, Fossa P.  (2016)  A homology modelling-driven study leading to the discovery of the first mouse trace amine-associated receptor 5 (TAAR5) antagonists,  7  (2): [10.1039/C5MD00490J]

Source

Source(1):

• Scientific Literature