3-(4,6-bis(3-chlorophenylamino)-1,3,5-triazin-2-yl)thiazolidine-2,4-dione

ID: ALA4582202

PubChem CID: 155562265

Max Phase: Preclinical

Molecular Formula: C18H12Cl2N6O2S

Molecular Weight: 447.31

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C1CSC(=O)N1c1nc(Nc2cccc(Cl)c2)nc(Nc2cccc(Cl)c2)n1

Standard InChI:  InChI=1S/C18H12Cl2N6O2S/c19-10-3-1-5-12(7-10)21-15-23-16(22-13-6-2-4-11(20)8-13)25-17(24-15)26-14(27)9-29-18(26)28/h1-8H,9H2,(H2,21,22,23,24,25)

Standard InChI Key:  SFWWEQSNPNWENH-UHFFFAOYSA-N

Molfile:  

 
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   10.9451   -8.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6548   -8.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6520   -7.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3399   -5.0671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4966   -6.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4133   -8.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1204   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7752   -8.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818   -8.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4810   -7.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7677   -7.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0640   -7.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7067   -8.7851    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1900   -8.7764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4582202

    ---

Associated Targets(non-human)

Proteus vulgaris (5823 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 447.31Molecular Weight (Monoisotopic): 446.0119AlogP: 4.87#Rotatable Bonds: 5
Polar Surface Area: 100.11Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 11.66CX Basic pKa: 0.10CX LogP: 5.61CX LogD: 5.61
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.57Np Likeness Score: -1.31

References

1. Liu H, Long S, Rakesh KP, Zha GF..  (2020)  Structure-activity relationships (SAR) of triazine derivatives: Promising antimicrobial agents.,  185  [PMID:31675510] [10.1016/j.ejmech.2019.111804]

Source