ID: ALA2386037

Max Phase: Preclinical

Molecular Formula: C17H24N2O2S

Molecular Weight: 320.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(C2SCC(=O)N2CCN2CCCCC2)c1

Standard InChI:  InChI=1S/C17H24N2O2S/c1-21-15-7-5-6-14(12-15)17-19(16(20)13-22-17)11-10-18-8-3-2-4-9-18/h5-7,12,17H,2-4,8-11,13H2,1H3

Standard InChI Key:  YFZOTHMHFONNAU-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: 320.46

Molecular Weight (Monoisotopic): 320.1558

AlogP: 2.76

#Rotatable Bonds: 5

Polar Surface Area: 32.78

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: 8.19

CX LogP: 2.23

CX LogD: 1.38

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: -1.22

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