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US8476225, 55

ID: ALA3644929

PubChem CID: 88934922

Max Phase: Preclinical

Molecular Formula: C30H42ClN7O8S

Molecular Weight: 696.23

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(OC)nc(Cl)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1

Standard InChI:  InChI=1S/C30H42ClN7O8S/c1-6-17-14-30(17,26(41)36-47(43,44)19-11-12-19)35-24(39)20-15-37(21-13-22(45-5)33-27(31)32-21)16-38(20)25(40)23(29(2,3)4)34-28(42)46-18-9-7-8-10-18/h6,13,17-20,23H,1,7-12,14-16H2,2-5H3,(H,34,42)(H,35,39)(H,36,41)/t17-,20+,23-,30-/m1/s1

Standard InChI Key:  SVANXTYKUIDZIR-ASHPUXMYSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Hepatitis C virus polyprotein (244 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

Biocomponents

Calculated Properties

Molecular Weight: 696.23Molecular Weight (Monoisotopic): 695.2504AlogP: 1.87#Rotatable Bonds: 11
Polar Surface Area: 189.23Molecular Species: ACIDHBA: 11HBD: 3
#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.77CX Basic pKa: 2.92CX LogP: 2.86CX LogD: 2.27
Aromatic Rings: 1Heavy Atoms: 47QED Weighted: 0.23Np Likeness Score: -0.31

References

1.  (2013)  Antiviral compounds, 

Source

Source(1):