ID: ALA2261367

Max Phase: Preclinical

Molecular Formula: C19H23ClO6S

Molecular Weight: 315.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1OC(c2ccccc2)(c2ccccc2)O[C@@H]1C[S+](C)C.[O-][Cl+3]([O-])([O-])[O-]

Standard InChI:  InChI=1S/C19H23O2S.ClHO4/c1-15-18(14-22(2)3)21-19(20-15,16-10-6-4-7-11-16)17-12-8-5-9-13-17;2-1(3,4)5/h4-13,15,18H,14H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/t15-,18-;/m1./s1

Standard InChI Key:  PGEDGOCKPOWJQD-KQKCUOLZSA-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: 315.46

Molecular Weight (Monoisotopic): 315.1413

AlogP: 3.57

#Rotatable Bonds: 4

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: 0.49

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