{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

ID: ALA373388

Chembl Id: CHEMBL373388

PubChem CID: 44413911

Max Phase: Preclinical

Molecular Formula: C30H39N15O22P4

Molecular Weight: 1085.62

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O

Standard InChI:  InChI=1S/C30H39N15O22P4/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(65-69(52,53)54)16(46)11(63-28)2-60-70(55,56)67-21-18(48)12(64-30(21)45-9-42-15-24(33)36-6-39-27(15)45)3-61-71(57,58)66-20-17(47)10(1-59-68(49,50)51)62-29(20)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-48H,1-3H2,(H,55,56)(H,57,58)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,49,50,51)(H2,52,53,54)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1

Standard InChI Key:  QVUAABSSECSUEY-UQTMIEBXSA-N

Associated Targets(non-human)

Rnasel RNase L (132 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: 1085.62Molecular Weight (Monoisotopic): 1085.1345AlogP: #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. Pav O, Protivinska E, Pressova M, Collinsova M, Jiracek J, Snasel J, Masojidkova M, Budesinsky M, Rosenberg I..  (2006)  Activation of murine RNase L by isopolar 2'-phosphonate analogues of 2',5' oligoadenylates.,  49  (13): [PMID:16789752] [10.1021/jm050401v]

Source