2-amino-8-(2,3,5-tri-O-benzoyl-beta-D-ribofuranosyl)imidazo[1,2-a]-s-triazin-4-one

ID: ALA3275940

PubChem CID: 70579938

Max Phase: Preclinical

Molecular Formula: C31H25N5O8

Molecular Weight: 595.57

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1nc(=O)n2ccn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2n1

Standard InChI:  InChI=1S/C31H25N5O8/c32-29-33-30-35(16-17-36(30)31(40)34-29)25-24(44-28(39)21-14-8-3-9-15-21)23(43-27(38)20-12-6-2-7-13-20)22(42-25)18-41-26(37)19-10-4-1-5-11-19/h1-17,22-25H,18H2,(H2,32,34,40)/t22-,23-,24-,25-/m1/s1

Standard InChI Key:  BWDTVZCOYGGRAE-ZGFBMJKBSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Enterovirus (1116 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

Biocomponents

Calculated Properties

Molecular Weight: 595.57Molecular Weight (Monoisotopic): 595.1703AlogP: 2.68#Rotatable Bonds: 8
Polar Surface Area: 166.34Molecular Species: NEUTRALHBA: 13HBD: 1
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 2.70CX LogP: 4.92CX LogD: 4.92
Aromatic Rings: 5Heavy Atoms: 44QED Weighted: 0.21Np Likeness Score: 0.22

References

1. Kim SH, Bartholomew DG, Allen LB, Robins RK, Revankar GR..  (1978)  Imidazo[1,2-a]-s-triazine nucleosides. Synthesis and antiviral activity of the N-bridgehead guanine, guanosine, and guanosine monophosphate analogues of imidazo[1,2-a]-s-triazine.,  21  (9): [PMID:214563] [10.1021/jm00207a009]

Source