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Benzyloxycarbonyl-KKR-H

ID: ALA523197

PubChem CID: 24971352

Max Phase: Preclinical

Molecular Formula: C26H44N8O5

Molecular Weight: 548.69

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Names and Identifiers

Synonyms: Benzyloxycarbonyl-Kkr-H | Benzyloxycarbonyl-KKR-H|CHEMBL523197|BDBM24736|Capped tripeptide aldehyde inhibitor, 24|benzyl N-[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pentyl]carbamoyl}pentyl]carbamate

Canonical SMILES:  N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C26H44N8O5/c27-14-6-4-12-21(23(36)32-20(17-35)11-8-16-31-25(29)30)33-24(37)22(13-5-7-15-28)34-26(38)39-18-19-9-2-1-3-10-19/h1-3,9-10,17,20-22H,4-8,11-16,18,27-28H2,(H,32,36)(H,33,37)(H,34,38)(H4,29,30,31)/t20-,21-,22-/m0/s1

Standard InChI Key:  FRGIPEISBWOFTB-FKBYEOEOSA-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: ProteinTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 548.69Molecular Weight (Monoisotopic): 548.3435AlogP: -0.03#Rotatable Bonds: 20
Polar Surface Area: 227.54Molecular Species: BASEHBA: 8HBD: 8
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 11#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.33CX Basic pKa: 11.90CX LogP: -1.22CX LogD: -8.31
Aromatic Rings: 1Heavy Atoms: 39QED Weighted: 0.05Np Likeness Score: 0.36

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