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2-(7-Methoxynaphyl)propanoyl-KKR-H

ID: ALA503904

PubChem CID: 44569064

Max Phase: Preclinical

Molecular Formula: C32H50N8O5

Molecular Weight: 626.80

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc2ccc([C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCNC(=N)N)cc2c1

Standard InChI:  InChI=1S/C32H50N8O5/c1-21(23-12-11-22-13-14-26(45-2)19-24(22)18-23)29(42)39-28(10-4-6-16-34)31(44)40-27(9-3-5-15-33)30(43)38-25(20-41)8-7-17-37-32(35)36/h11-14,18-21,25,27-28H,3-10,15-17,33-34H2,1-2H3,(H,38,43)(H,39,42)(H,40,44)(H4,35,36,37)/t21-,25-,27-,28-/m0/s1

Standard InChI Key:  JSZBMTWDSYJXIV-JZVZSRTGSA-N

Molfile:  

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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: 626.80Molecular Weight (Monoisotopic): 626.3904AlogP: 1.13#Rotatable Bonds: 21
Polar Surface Area: 227.54Molecular Species: BASEHBA: 8HBD: 8
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 11#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.26CX Basic pKa: 11.86CX LogP: -0.36CX LogD: -7.44
Aromatic Rings: 2Heavy Atoms: 45QED Weighted: 0.04Np Likeness Score: 0.33

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