ID: ALA2386034

Max Phase: Preclinical

Molecular Formula: C16H22N2O2S

Molecular Weight: 306.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CSC(c2cccc(O)c2)N1CCN1CCCCC1

Standard InChI:  InChI=1S/C16H22N2O2S/c19-14-6-4-5-13(11-14)16-18(15(20)12-21-16)10-9-17-7-2-1-3-8-17/h4-6,11,16,19H,1-3,7-10,12H2

Standard InChI Key:  LLEMNSSTIAAZTJ-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: 306.43

Molecular Weight (Monoisotopic): 306.1402

AlogP: 2.45

#Rotatable Bonds: 4

Polar Surface Area: 43.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.40

CX Basic pKa: 8.17

CX LogP: 1.87

CX LogD: 1.22

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: -0.86

References

1. Kunzler A, Neuenfeldt PD, das Neves AM, Pereira CM, Marques GH, Nascente PS, Fernandes MH, Hübner SO, Cunico W..  (2013)  Synthesis, antifungal and cytotoxic activities of 2-aryl-3-((piperidin-1-yl)ethyl)thiazolidinones.,  64  [PMID:23644190] [10.1016/j.ejmech.2013.03.030]

Source

Source(1):

• Scientific Literature