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4-tert-butyl-N-(4-(2-chlorophenylthioamido)-3-methoxyphenylcarbamothioyl)benzamide

ID: ALA2041667

PubChem CID: 53372688

Max Phase: Preclinical

Molecular Formula: C26H26ClN3O2S2

Molecular Weight: 512.10

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=S)c1ccccc1Cl

Standard InChI:  InChI=1S/C26H26ClN3O2S2/c1-26(2,3)17-11-9-16(10-12-17)23(31)30-25(34)28-18-13-14-21(22(15-18)32-4)29-24(33)19-7-5-6-8-20(19)27/h5-15H,1-4H3,(H,29,33)(H2,28,30,31,34)

Standard InChI Key:  XTFLOZSHTTWOKI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -4.2767   -1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7137    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.2469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    2.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9997    0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116    1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2773    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.0170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    0.0130    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 28 33  1  0
 24 34  2  0
M  END

Associated Targets(non-human)

Vaccinia virus (4609 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
La Crosse virus (130 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: 512.10Molecular Weight (Monoisotopic): 511.1155AlogP: 6.56#Rotatable Bonds: 5
Polar Surface Area: 62.39Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.99CX Basic pKa: CX LogP: 7.58CX LogD: 7.58
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.34Np Likeness Score: -1.81

References

1. Burgeson JR, Moore AL, Boutilier JK, Cerruti NR, Gharaibeh DN, Lovejoy CE, Amberg SM, Hruby DE, Tyavanagimatt SR, Allen RD, Dai D..  (2012)  SAR analysis of a series of acylthiourea derivatives possessing broad-spectrum antiviral activity.,  22  (13): [PMID:22664128] [10.1016/j.bmcl.2012.05.035]

Source