5-(2-chlorobenzylidene)-2-imino-3-(4-(4-nitrophenyl)thiazol-2-yl)thiazolidin-4-one

ID: ALA2268742

Chembl Id: CHEMBL2268742

PubChem CID: 76319566

Max Phase: Preclinical

Molecular Formula: C19H11ClN4O3S2

Molecular Weight: 442.91

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N=C1S/C(=C\c2ccccc2Cl)C(=O)N1c1nc(-c2ccc([N+](=O)[O-])cc2)cs1

Standard InChI:  InChI=1S/C19H11ClN4O3S2/c20-14-4-2-1-3-12(14)9-16-17(25)23(18(21)29-16)19-22-15(10-28-19)11-5-7-13(8-6-11)24(26)27/h1-10,21H/b16-9-,21-18?

Standard InChI Key:  VVJCXCVNIJMEPE-YAPNPGLHSA-N

Associated Targets(non-human)

Botrytis cinerea (4183 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pyricularia oryzae (1832 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium graminearum (1554 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gaeumannomyces graminis (93 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pythium aphanidermatum (174 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus niger (16508 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pleurotus ostreatus (29 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 442.91Molecular Weight (Monoisotopic): 441.9961AlogP: 5.43#Rotatable Bonds: 4
Polar Surface Area: 100.19Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.66CX LogD: 5.66
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.33Np Likeness Score: -2.03

References

1. Liu H, Lieberzeit Z, Anthonsen T.  (2000)  Synthesis and Fungicidal Activity of 2-Imino-3-(4-arylthiazol-2-yl)-thiazolidin-4-ones and Their 5-Arylidene Derivatives,  (9): [10.3390/50901055]

Source