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Phenylacetyl-KKR-H

ID: ALA522355

PubChem CID: 24971347

Max Phase: Preclinical

Molecular Formula: C26H44N8O4

Molecular Weight: 532.69

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)Cc1ccccc1

Standard InChI:  InChI=1S/C26H44N8O4/c27-14-6-4-12-21(33-23(36)17-19-9-2-1-3-10-19)25(38)34-22(13-5-7-15-28)24(37)32-20(18-35)11-8-16-31-26(29)30/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t20-,21-,22-/m0/s1

Standard InChI Key:  ZMSTVGUFIJRBJG-FKBYEOEOSA-N

Molfile:  

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M  END

Alternative Forms

Associated Targets(Human)

PLG Tclin Plasminogen (2339 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PLAU Tchem Urokinase-type plasminogen activator (2016 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Genome polyprotein (620 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Serum (96 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
West Nile virus (623 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vero (26788 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F10 Coagulation factor X (201 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: 532.69Molecular Weight (Monoisotopic): 532.3486AlogP: -0.60#Rotatable Bonds: 20
Polar Surface Area: 218.31Molecular Species: BASEHBA: 7HBD: 8
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 11#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.30CX Basic pKa: 11.88CX LogP: -1.73CX LogD: -8.82
Aromatic Rings: 1Heavy Atoms: 38QED Weighted: 0.05Np Likeness Score: 0.31

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. Timiri AK, Sinha BN, Jayaprakash V..  (2016)  Progress and prospects on DENV protease inhibitors.,  117  [PMID:27092412] [10.1016/j.ejmech.2016.04.008]

Source