US8877733, 28

ID: ALA3686494

Chembl Id: CHEMBL3686494

PubChem CID: 91669039

Max Phase: Preclinical

Molecular Formula: C11H17N4O14P3

Molecular Weight: 522.19

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@]1(O)[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@]1(C#N)n1ccc(N)nc1=O

Standard InChI:  InChI=1S/C11H17N4O14P3/c1-10(18)8(16)6(4-26-31(22,23)29-32(24,25)28-30(19,20)21)27-11(10,5-12)15-3-2-7(13)14-9(15)17/h2-3,6,8,16,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,13,14,17)(H2,19,20,21)/t6-,8-,10-,11-/m0/s1

Standard InChI Key:  KAONGDYMRWWDBJ-SEZOGAINSA-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: 522.19Molecular Weight (Monoisotopic): 521.9954AlogP: -2.14#Rotatable Bonds: 8
Polar Surface Area: 294.21Molecular Species: ACIDHBA: 14HBD: 7
#RO5 Violations: 3HBA (Lipinski): 18HBD (Lipinski): 8#RO5 Violations (Lipinski): 3
CX Acidic pKa: 0.90CX Basic pKa: CX LogP: -3.41CX LogD: -10.82
Aromatic Rings: 1Heavy Atoms: 32QED Weighted: 0.18Np Likeness Score: 1.10

References

1.  (2014)  1‚Ä=-substituted pyrimidine N-nucleoside analogs for antiviral treatment, 

Source

Source(1):