US8476225, 64

ID: ALA3644938

Chembl Id: CHEMBL3644938

PubChem CID: 68318686

Max Phase: Preclinical

Molecular Formula: C35H52N8O8S

Molecular Weight: 744.92

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(OC)nc(N3CCCCC3)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1

Standard InChI:  InChI=1S/C35H52N8O8S/c1-6-22-19-35(22,31(46)40-52(48,49)24-14-15-24)39-29(44)25-20-42(26-18-27(50-5)37-32(36-26)41-16-10-7-11-17-41)21-43(25)30(45)28(34(2,3)4)38-33(47)51-23-12-8-9-13-23/h6,18,22-25,28H,1,7-17,19-21H2,2-5H3,(H,38,47)(H,39,44)(H,40,46)/t22-,25+,28-,35-/m1/s1

Standard InChI Key:  HPHUUFLJXSOFQS-NBTABURQSA-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: 744.92Molecular Weight (Monoisotopic): 744.3629AlogP: 2.20#Rotatable Bonds: 12
Polar Surface Area: 192.47Molecular Species: ACIDHBA: 12HBD: 3
#RO5 Violations: 2HBA (Lipinski): 16HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.77CX Basic pKa: 7.22CX LogP: 1.83CX LogD: 2.78
Aromatic Rings: 1Heavy Atoms: 52QED Weighted: 0.26Np Likeness Score: -0.48

References

1.  (2013)  Antiviral compounds, 

Source

Source(1):