ID: ALA419111

Max Phase: Preclinical

Molecular Formula: C20H23NO6

Molecular Weight: 283.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CC1COC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C18H21NO2.C2H2O4/c1-19(2)13-17-14-20-18(21-17,15-9-5-3-6-10-15)16-11-7-4-8-12-16;3-1(4)2(5)6/h3-12,17H,13-14H2,1-2H3;(H,3,4)(H,5,6)

Standard InChI Key:  UINCOSDQYZFOMQ-UHFFFAOYSA-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

Properties

Molecular Weight: 283.37

Molecular Weight (Monoisotopic): 283.1572

AlogP: 2.86

#Rotatable Bonds: 4

Polar Surface Area: 21.70

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.51

CX LogP: 3.99

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: 0.15

References

1. Gulini U, Angeli P, Marucci G, Buccioni M, Giardinà D, Antolini L, Franchini S, Sorbi C, Brasili L..  (2001)  Synthesis, absolute configuration and antimuscarinic activity of the enantiomers of [1-(2,2-diphenyl-[1,3]dioxolan-4-yl)-ethyl]-dimethyl-amine.,  11  (2): [PMID:11206470] [10.1016/s0960-894x(00)00647-8]

2. Marucci G, Piero A, Brasili L, Buccioni M, Giardina D, Gulini U, Piergentili A, Sagratini G.  (2005)  Synthesis and Antimuscarinic Activity of Derivatives of 2-Substituted-1,3-Dioxolanes,  14  (5): [10.1007/s00044-005-0139-6]

3. Marucci G, Angeli P, Brasili L, Buccioni M, Giardina D, Gulini U, Piergentili A, Sagratini G, Franchini S.  (2005)  Synthesis and Antimuscarinic Activity of Derivatives of 2-Substituted-1,3-Dioxolanes,  14  (6): [10.1007/s00044-006-0143-5]

Source

Source(1):

• Scientific Literature