ID: ALA2261150

Max Phase: Preclinical

Molecular Formula: C20H26INO2

Molecular Weight: 312.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[N+](C)(C)[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)OC1.[I-]

Standard InChI:  InChI=1S/C20H26NO2.HI/c1-21(2,3)18-14-22-20(23-15-18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,18-20H,14-15H2,1-3H3;1H/q+1;/p-1/t18-,20+;

Standard InChI Key:  QPRDZNMOWOEQRF-LSOSREPGSA-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: 3.27

#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: -0.45

CX LogD: -0.45

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: 0.29

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