6-((E)-((E)-3-(Furan-2-yl)allylidene)amino)-1,3-dimethyl-5-(methylthio)-3,3a,6,6a-tetrahydroimidazo[4,5-d]imidazol-2(1H)-one

ID: ALA4204095

PubChem CID: 145976065

Max Phase: Preclinical

Molecular Formula: C14H17N5O2S

Molecular Weight: 319.39

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CSC1=NC2C(N(C)C(=O)N2C)N1/N=C/C=C/c1ccco1

Standard InChI:  InChI=1S/C14H17N5O2S/c1-17-11-12(18(2)14(17)20)19(13(16-11)22-3)15-8-4-6-10-7-5-9-21-10/h4-9,11-12H,1-3H3/b6-4+,15-8+

Standard InChI Key:  XRODPZSBYGRKBP-PXNAYESVSA-N

Molfile:  

     RDKit          2D

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   25.5196  -12.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0417  -12.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2989  -12.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2966  -13.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0732  -13.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5555  -12.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0770  -12.2406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2245  -12.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3727  -12.9054    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.3317  -11.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1315  -11.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3863  -10.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1861  -10.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2663  -11.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2653  -14.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7833  -12.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4408   -9.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2171   -9.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2194   -8.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4429   -8.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9608   -8.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  4  2  1  0
  2  3  1  0
  3  1  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  3  9  2  0
  7 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
  1 16  1  0
 10 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  2  0
M  END

Alternative Forms

  1. Parent:

    ALA4204095

    ---

Associated Targets(non-human)

Venturia inaequalis (72 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rhizoctonia solani (2251 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium oxysporum (3998 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium verticillioides (912 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bipolaris sorokiniana (107 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Sclerotinia sclerotiorum (877 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

Biocomponents

Calculated Properties

Molecular Weight: 319.39Molecular Weight (Monoisotopic): 319.1103AlogP: 1.96#Rotatable Bonds: 3
Polar Surface Area: 64.65Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 12.57CX Basic pKa: 2.23CX LogP: 1.96CX LogD: 1.96
Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.80Np Likeness Score: -0.81

References

1. Gazieva GA, Anikina LV, Nechaeva TV, Pukhov SA, Karpova TB, Popkov SV, Nelyubina YV, Kolotyrkina NG, Kravchenko AN..  (2017)  Synthesis and biological evaluation of new substituted thioglycolurils, their analogues and derivatives.,  140  [PMID:28923382] [10.1016/j.ejmech.2017.09.009]

Source