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྾

((2R,3R,4R,5R)-5-(6-amino-7H-purin-7-yl)-4-((((2R,3R,4R,5R)-5-(6-amino-7H-purin-7-yl)-4-((((2R,3R,4R,5R)-5-(6-amino-7H-purin-7-yl)-4-((((2R,3S,4R,5R)-5-(6-amino-7H-purin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)oxidophosphoryloxy)-3-hydroxytetrahydrofuran-2-yl)methoxy)oxidophosphoryloxy)-3-hydroxytetrahydrofuran-2-yl)methoxy)oxidophosphoryloxy)-3-hydroxytetrahydrofuran-2-yl)methyl hydrogen triphosphate

main product photo

ID: ALA2414867

PubChem CID: 73350702

Max Phase: Preclinical

Molecular Formula: C40H52N20O31P6

Molecular Weight: 1494.81

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  Nc1ncnc2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@@H]6[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]6n6cnc7ncnc(N)c76)O[C@H]5n5cnc6ncnc(N)c65)O[C@H]4n4cnc5ncnc(N)c54)[C@@H](O)[C@H]3O)c12

Standard InChI:  InChI=1S/C40H52N20O31P6/c41-29-17-33(49-5-45-29)53-9-57(17)37-25(65)21(61)13(83-37)1-79-93(69,70)87-26-22(62)14(84-38(26)58-10-54-34-18(58)30(42)46-6-50-34)2-80-94(71,72)88-27-23(63)15(85-39(27)59-11-55-35-19(59)31(43)47-7-51-35)3-81-95(73,74)89-28-24(64)16(4-82-96(75,76)91-97(77,78)90-92(66,67)68)86-40(28)60-12-56-36-20(60)32(44)48-8-52-36/h5-16,21-28,37-40,61-65H,1-4H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,41,45,49)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)(H2,66,67,68)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,37-,38-,39-,40-/m1/s1

Standard InChI Key:  JKYYBAUTGPWQDT-HKIDEBSPSA-N

Molfile:  

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M  END

Associated Targets(Human)

RNASEL Tchem RNase L (193 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 1494.81Molecular Weight (Monoisotopic): 1494.1533AlogP: ┄#Rotatable Bonds: ┄
Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄
#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄
Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄

References

1. Thillier Y, Stevens SK, Moy C, Taylor J, Vasseur JJ, Beigelman L, Debart F..  (2013)  Solid-phase synthesis of 5'-triphosphate 2'-5'-oligoadenylates analogs with 3'-O-biolabile groups and their evaluation as RNase L activators and antiviral drugs.,  21  (17): [PMID:23810677] [10.1016/j.bmc.2013.06.008]

Source

Source(1):

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