Cis-2-(2-benzhydryl-1,3-dioxolan-4-yl)-N-(2-(2-methoxyphenoxy)ethyl)ethan-1-ammonium hydrogen oxalate

ID: ALA4579802

Chembl Id: CHEMBL4579802

PubChem CID: 155565448

Max Phase: Preclinical

Molecular Formula: C29H33NO8

Molecular Weight: 433.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1OCCNCC[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C27H31NO4.C2H2O4/c1-29-24-14-8-9-15-25(24)30-19-18-28-17-16-23-20-31-27(32-23)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22;3-1(4)2(5)6/h2-15,23,26-28H,16-20H2,1H3;(H,3,4)(H,5,6)/t23-,27+;/m1./s1

Standard InChI Key:  JLDHKWRQWBBSLH-VFFVIGNKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 433.55

Molecular Weight (Monoisotopic): 433.2253

AlogP: 4.63

#Rotatable Bonds: 11

Polar Surface Area: 48.95

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.53

CX LogP: 4.87

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: 0.11

References

1. Franchini S, Sorbi C, Linciano P, Carnevale G, Tait A, Ronsisvalle S, Buccioni M, Del Bello F, Cilia A, Pirona L, Denora N, Iacobazzi RM, Brasili L..  (2019)  1,3-Dioxane as a scaffold for potent and selective 5-HT1AR agonist with in-vivo anxiolytic, anti-depressant and anti-nociceptive activity.,  176  [PMID:31112892] [10.1016/j.ejmech.2019.05.024]

Source

Source(1):

• Scientific Literature