ID: ALA2386032

Max Phase: Preclinical

Molecular Formula: C16H21ClN2OS

Molecular Weight: 324.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CSC(c2ccc(Cl)cc2)N1CCN1CCCCC1

Standard InChI:  InChI=1S/C16H21ClN2OS/c17-14-6-4-13(5-7-14)16-19(15(20)12-21-16)11-10-18-8-2-1-3-9-18/h4-7,16H,1-3,8-12H2

Standard InChI Key:  NSTHRLYHVLODBU-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: 324.88

Molecular Weight (Monoisotopic): 324.1063

AlogP: 3.40

#Rotatable Bonds: 4

Polar Surface Area: 23.55

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: 8.20

CX LogP: 2.99

CX LogD: 2.13

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -1.40

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