5-(2-oxoindolin-3-ylidene)-2-thioxothiazolidin-4-one

ID: ALA1213806

Chembl Id: CHEMBL1213806

Max Phase: Preclinical

Molecular Formula: C11H6N2O2S2

Molecular Weight: 262.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=S)S/C1=C1\C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C11H6N2O2S2/c14-9-7(8-10(15)13-11(16)17-8)5-3-1-2-4-6(5)12-9/h1-4H,(H,12,14)(H,13,15,16)/b8-7-

Standard InChI Key:  XPEAIZNYDZKSOI-FPLPWBNLSA-N

Alternative Forms

1. Parent:

   

   ALA1213806

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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

Calculated Properties

Molecular Weight: 262.31

Molecular Weight (Monoisotopic): 261.9871

AlogP: 1.50

#Rotatable Bonds: 0

Polar Surface Area: 58.20

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.89

CX Basic pKa:

CX LogP: 1.69

CX LogD: -0.15

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.55

Np Likeness Score: -0.84

References

1. Prado-Prado FJ, García-Mera X, González-Díaz H..  (2010)  Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species.,  18  (6): [PMID:20185316] [10.1016/j.bmc.2010.01.068]

2. Evdokimov NM, Magedov IV, McBrayer D, Kornienko A..  (2016)  Isatin derivatives with activity against apoptosis-resistant cancer cells.,  26  (6): [PMID:26883150] [10.1016/j.bmcl.2016.02.015]

3. Kaminskyy D, Kryshchyshyn A, Lesyk R..  (2017)  5-Ene-4-thiazolidinones - An efficient tool in medicinal chemistry.,  140  [PMID:28987611] [10.1016/j.ejmech.2017.09.031]

Source

Source(1):

• Scientific Literature