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3-Methoxyphenylacetyl-KKR-H

ID: ALA492866

PubChem CID: 24971350

Max Phase: Preclinical

Molecular Formula: C27H46N8O5

Molecular Weight: 562.72

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc(CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCNC(=N)N)c1

Standard InChI:  InChI=1S/C27H46N8O5/c1-40-21-10-6-8-19(16-21)17-24(37)34-22(11-2-4-13-28)26(39)35-23(12-3-5-14-29)25(38)33-20(18-36)9-7-15-32-27(30)31/h6,8,10,16,18,20,22-23H,2-5,7,9,11-15,17,28-29H2,1H3,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t20-,22-,23-/m0/s1

Standard InChI Key:  USVVPXARINGNQU-PMVMPFDFSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

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: 562.72Molecular Weight (Monoisotopic): 562.3591AlogP: -0.59#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: 12.16CX Basic pKa: 11.82CX LogP: -1.91CX LogD: -8.97
Aromatic Rings: 1Heavy Atoms: 40QED Weighted: 0.04Np Likeness Score: 0.24

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