ID: ALA2336288

Max Phase: Preclinical

Molecular Formula: C15H20F3NO3S

Molecular Weight: 351.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)CC1

Standard InChI:  InChI=1S/C15H20F3NO3S/c1-2-8-19-9-6-12(7-10-19)13-4-3-5-14(11-13)22-23(20,21)15(16,17)18/h3-5,11-12H,2,6-10H2,1H3

Standard InChI Key:  MGMFHKURJDAQBG-UHFFFAOYSA-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: 351.39

Molecular Weight (Monoisotopic): 351.1116

AlogP: 3.50

#Rotatable Bonds: 5

Polar Surface Area: 46.61

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.51

CX LogP: 4.55

CX LogD: 2.45

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -0.98

References

1. Pettersson F, Svensson P, Waters S, Waters N, Sonesson C..  (2013)  Synthesis, pharmacological evaluation and QSAR modeling of mono-substituted 4-phenylpiperidines and 4-phenylpiperazines.,  62  [PMID:23353756] [10.1016/j.ejmech.2012.12.031]

Source

Source(1):

• Scientific Literature