ID: ALA1906910

Max Phase: Preclinical

Molecular Formula: C16H21N3O3S

Molecular Weight: 335.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CSC(c2cccc([N+](=O)[O-])c2)N1CCN1CCCCC1

Standard InChI:  InChI=1S/C16H21N3O3S/c20-15-12-23-16(13-5-4-6-14(11-13)19(21)22)18(15)10-9-17-7-2-1-3-8-17/h4-6,11,16H,1-3,7-10,12H2

Standard InChI Key:  PTTQZFIDRHTRRS-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: 335.43

Molecular Weight (Monoisotopic): 335.1304

AlogP: 2.65

#Rotatable Bonds: 5

Polar Surface Area: 66.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.06

CX LogP: 2.33

CX LogD: 1.59

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: -1.60

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