ID: ALA2336289

Max Phase: Preclinical

Molecular Formula: C19H29NO2S

Molecular Weight: 335.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN1CCC(c2cccc(S(=O)(=O)C3CCCC3)c2)CC1

Standard InChI:  InChI=1S/C19H29NO2S/c1-2-12-20-13-10-16(11-14-20)17-6-5-9-19(15-17)23(21,22)18-7-3-4-8-18/h5-6,9,15-16,18H,2-4,7-8,10-14H2,1H3

Standard InChI Key:  YICMRDZOCUCKAX-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: 335.51

Molecular Weight (Monoisotopic): 335.1919

AlogP: 3.99

#Rotatable Bonds: 5

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.02

CX LogP: 3.84

CX LogD: 3.12

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.82

Np Likeness Score: -1.28

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