ID: ALA4061049

Max Phase: Preclinical

Molecular Formula: C13H18F3NO3S2

Molecular Weight: 208.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[S+]1CCN(c2ccccc2)CC1.O=S(=O)([O-])C(F)(F)F

Standard InChI:  InChI=1S/C12H18NS.CHF3O3S/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7/h3-7H,2,8-11H2,1H3;(H,5,6,7)/q+1;/p-1

Standard InChI Key:  BZSFXFUWDGMQEO-UHFFFAOYSA-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: 208.35

Molecular Weight (Monoisotopic): 208.1154

AlogP: 2.14

#Rotatable Bonds: 2

Polar Surface Area: 3.24

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.39

CX LogD: 1.39

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.67

Np Likeness Score: -0.76

References

1. Quadri M, Stokes C, Gulsevin A, Felts ACJ, Abboud KA, Papke RL, Horenstein NA..  (2017)  Sulfonium as a Surrogate for Ammonium: A New α7 Nicotinic Acetylcholine Receptor Partial Agonist with Desensitizing Activity.,  60  (18): [PMID:28885019] [10.1021/acs.jmedchem.7b00875]

Source

Source(1):

• Scientific Literature