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4-phenylphenylacetyl-KKR-H

ID: ALA506092

PubChem CID: 24971348

Max Phase: Preclinical

Molecular Formula: C32H48N8O4

Molecular Weight: 608.79

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)Cc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C32H48N8O4/c33-18-6-4-12-27(39-29(42)21-23-14-16-25(17-15-23)24-9-2-1-3-10-24)31(44)40-28(13-5-7-19-34)30(43)38-26(22-41)11-8-20-37-32(35)36/h1-3,9-10,14-17,22,26-28H,4-8,11-13,18-21,33-34H2,(H,38,43)(H,39,42)(H,40,44)(H4,35,36,37)/t26-,27-,28-/m0/s1

Standard InChI Key:  CZRQOVSWQHBFTO-KCHLEUMXSA-N

Molfile:  

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M  END

Alternative Forms

Associated Targets(non-human)

Genome polyprotein (620 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Dengue virus type 2 NS3 protein (2214 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: 608.79Molecular Weight (Monoisotopic): 608.3799AlogP: 1.07#Rotatable Bonds: 21
Polar Surface Area: 218.31Molecular Species: BASEHBA: 7HBD: 8
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 11#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.34CX Basic pKa: 11.89CX LogP: -0.08CX LogD: -7.17
Aromatic Rings: 2Heavy Atoms: 44QED Weighted: 0.04Np Likeness Score: 0.23

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]
2. da Silva-Júnior EF, de Araújo-Júnior JX..  (2019)  Peptide derivatives as inhibitors of NS2B-NS3 protease from Dengue, West Nile, and Zika flaviviruses.,  27  (18): [PMID:31351847] [10.1016/j.bmc.2019.07.038]

Source