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3-Benzylureido-KKR-H

ID: ALA492867

PubChem CID: 24971351

Max Phase: Preclinical

Molecular Formula: C26H45N9O4

Molecular Weight: 547.71

Molecule Type: Protein

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)NCc1ccccc1

Standard InChI:  InChI=1S/C26H45N9O4/c27-14-6-4-12-21(23(37)33-20(18-36)11-8-16-31-25(29)30)34-24(38)22(13-5-7-15-28)35-26(39)32-17-19-9-2-1-3-10-19/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,33,37)(H,34,38)(H4,29,30,31)(H2,32,35,39)/t20-,21-,22-/m0/s1

Standard InChI Key:  SJEROJSJOCUVKE-FKBYEOEOSA-N

Molfile:  

     RDKit          2D

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    0.7289  -25.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718  -29.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  1  0
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  9 12  1  6
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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: 547.71Molecular Weight (Monoisotopic): 547.3595AlogP: -0.46#Rotatable Bonds: 20
Polar Surface Area: 230.34Molecular Species: BASEHBA: 7HBD: 9
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 12#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.43CX Basic pKa: 11.93CX LogP: -1.94CX LogD: -9.04
Aromatic Rings: 1Heavy Atoms: 39QED Weighted: 0.04Np Likeness Score: 0.11

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