ID: ALA2261146

Max Phase: Preclinical

Molecular Formula: C21H25NO6

Molecular Weight: 297.40

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H23NO2.C2H2O4/c1-20(2)13-17-14-21-19(22-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;3-1(4)2(5)6/h3-12,17-19H,13-14H2,1-2H3;(H,3,4)(H,5,6)/t17-,19+;/m1./s1

Standard InChI Key:  GEWHSSKACYPZQC-ZFNKBKEPSA-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: 297.40

Molecular Weight (Monoisotopic): 297.1729

AlogP: 3.12

#Rotatable Bonds: 5

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: 3.71

CX LogD: 2.57

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: 0.23

References

1. 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]

2. 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