US8476225, 56

ID: ALA3644930

Chembl Id: CHEMBL3644930

PubChem CID: 68318714

Max Phase: Preclinical

Molecular Formula: C36H47N7O7S2

Molecular Weight: 753.95

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(-c3ccccc3)nc(SC)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1

Standard InChI:  InChI=1S/C36H47N7O7S2/c1-6-23-19-36(23,32(46)41-52(48,49)25-16-17-25)40-30(44)27-20-42(28-18-26(37-33(38-28)51-5)22-12-8-7-9-13-22)21-43(27)31(45)29(35(2,3)4)39-34(47)50-24-14-10-11-15-24/h6-9,12-13,18,23-25,27,29H,1,10-11,14-17,19-21H2,2-5H3,(H,39,47)(H,40,44)(H,41,46)/t23-,27+,29-,36-/m1/s1

Standard InChI Key:  NKVBAXIFPJSFAQ-AQAOQVRPSA-N

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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 753.95Molecular Weight (Monoisotopic): 753.2978AlogP: 3.59#Rotatable Bonds: 12
Polar Surface Area: 180.00Molecular Species: ACIDHBA: 11HBD: 3
#RO5 Violations: 2HBA (Lipinski): 14HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.77CX Basic pKa: 5.93CX LogP: 3.78CX LogD: 4.27
Aromatic Rings: 2Heavy Atoms: 52QED Weighted: 0.16Np Likeness Score: -0.50

References

1.  (2013)  Antiviral compounds, 

Source

Source(1):