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1-(furan-2-ylmethyl)-5-((5-(4-nitrophenyl)furan-2-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

ID: ALA3115910

PubChem CID: 2190079

Max Phase: Preclinical

Molecular Formula: C20H13N3O6S

Molecular Weight: 423.41

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1

Standard InChI:  InChI=1S/C20H13N3O6S/c24-18-16(19(25)22(20(30)21-18)11-15-2-1-9-28-15)10-14-7-8-17(29-14)12-3-5-13(6-4-12)23(26)27/h1-10H,11H2,(H,21,24,30)/b16-10-

Standard InChI Key:  RJRLRMRXQKDNQH-YBEGLDIGSA-N

Molfile:  

     RDKit          2D

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    3.9352  -16.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054  -16.1915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951  -16.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908  -15.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8946  -15.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887  -17.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3786  -17.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6454  -19.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530  -19.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0742  -19.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880  -18.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8076  -17.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494  -17.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3397  -20.3181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244  -19.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112  -20.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389  -20.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812  -21.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3061  -21.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737  -20.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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  5  6  2  0
  6  1  1  0
  7  8  2  0
  7  9  1  0
  6  7  1  0
 13 14  1  0
 11 12  1  0
 10 11  1  0
 12 13  2  0
 14 10  2  0
  3 10  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 17 23  2  0
 19 24  2  0
 18 25  1  0
 25 26  1  0
 29 30  1  0
 27 28  1  0
 26 27  1  0
 28 29  2  0
 30 26  2  0
M  CHG  2   7   1   9  -1
M  END

Associated Targets(non-human)

groL GroEL/GroES (1042 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

Calculated Properties

Molecular Weight: 423.41Molecular Weight (Monoisotopic): 423.0525AlogP: 3.27#Rotatable Bonds: 5
Polar Surface Area: 118.83Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 7.68CX Basic pKa: CX LogP: 3.25CX LogD: 3.07
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.22Np Likeness Score: -1.73

References

1. Johnson SM, Sharif O, Mak PA, Wang HT, Engels IH, Brinker A, Schultz PG, Horwich AL, Chapman E..  (2014)  A biochemical screen for GroEL/GroES inhibitors.,  24  (3): [PMID:24418775] [10.1016/j.bmcl.2013.12.100]

Source