ID: ALA596801

Max Phase: Preclinical

Molecular Formula: C14H22N2O2S

Molecular Weight: 282.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN1CCN(c2cccc(S(C)(=O)=O)c2)CC1

Standard InChI:  InChI=1S/C14H22N2O2S/c1-3-7-15-8-10-16(11-9-15)13-5-4-6-14(12-13)19(2,17)18/h4-6,12H,3,7-11H2,1-2H3

Standard InChI Key:  IIFAQXPNYXJBMU-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: 282.41

Molecular Weight (Monoisotopic): 282.1402

AlogP: 1.62

#Rotatable Bonds: 4

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.81

CX LogP: 1.65

CX LogD: 1.55

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -2.06

References

1. Pettersson F, Pontén H, Waters N, Waters S, Sonesson C..  (2010)  Synthesis and evaluation of a set of 4-phenylpiperidines and 4-phenylpiperazines as D2 receptor ligands and the discovery of the dopaminergic stabilizer 4-[3-(methylsulfonyl)phenyl]-1-propylpiperidine (huntexil, pridopidine, ACR16).,  53  (6): [PMID:20155917] [10.1021/jm901689v]

2. 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