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2-Naphthoyl-KKR-H

ID: ALA521985

PubChem CID: 24971344

Max Phase: Preclinical

Molecular Formula: C29H44N8O4

Molecular Weight: 568.72

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C29H44N8O4/c30-15-5-3-11-24(27(40)35-23(19-38)10-7-17-34-29(32)33)37-28(41)25(12-4-6-16-31)36-26(39)22-14-13-20-8-1-2-9-21(20)18-22/h1-2,8-9,13-14,18-19,23-25H,3-7,10-12,15-17,30-31H2,(H,35,40)(H,36,39)(H,37,41)(H4,32,33,34)/t23-,24-,25-/m0/s1

Standard InChI Key:  VYVVOKKLVHYYQD-SDHOMARFSA-N

Molfile:  

     RDKit          2D

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    2.9140    1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572    3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    3.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    3.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2869    2.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157    1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1682    0.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3487   -0.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0394   -2.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6962   -1.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
  4  5  1  0
  7  6  1  0
  3  4  2  0
  1 34  2  0
  8  7  2  0
  8  3  1  0
  3  2  1  0
 33  1  1  0
  9  8  1  0
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 35 36  1  0
 33 32  1  6
  2 11  2  0
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 10  9  2  0
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 24 30  1  0
 12 13  2  0
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 24 25  1  0
 24 23  1  6
 25 26  1  0
 21 23  1  0
 15 14  1  1
 26 27  1  0
 27 28  1  0
 21 15  1  0
 21 22  2  0
 15 16  1  0
 28 29  1  0
 16 17  1  0
 18 17  1  0
 18 19  1  0
 19 20  1  0
M  END

Associated Targets(non-human)

Genome polyprotein (620 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: 568.72Molecular Weight (Monoisotopic): 568.3486AlogP: 0.63#Rotatable Bonds: 19
Polar Surface Area: 218.31Molecular Species: BASEHBA: 7HBD: 8
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 11#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.38CX Basic pKa: 11.91CX LogP: -0.71CX LogD: -7.81
Aromatic Rings: 2Heavy Atoms: 41QED Weighted: 0.05Np Likeness Score: 0.26

References

1. Stoermer MJ, Chappell KJ, Liebscher S, Jensen CM, Gan CH, Gupta PK, Xu WJ, Young PR, Fairlie DP..  (2008)  Potent cationic inhibitors of West Nile virus NS2B/NS3 protease with serum stability, cell permeability and antiviral activity.,  51  (18): [PMID:18729351] [10.1021/jm800503y]

Source