ID: ALA2261157

Max Phase: Preclinical

Molecular Formula: C20H26INO2

Molecular Weight: 312.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1OC(c2ccccc2)(c2ccccc2)O[C@@H]1C[N+](C)(C)C.[I-]

Standard InChI:  InChI=1S/C20H26NO2.HI/c1-16-19(15-21(2,3)4)23-20(22-16,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,16,19H,15H2,1-4H3;1H/q+1;/p-1/t16-,19-;/m1./s1

Standard InChI Key:  DEULKTOTPVJCDP-LJLRIERRSA-M

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: 312.43

Molecular Weight (Monoisotopic): 312.1958

AlogP: 3.40

#Rotatable Bonds: 4

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.25

CX LogD: 0.25

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: 0.45

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