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Compounds
ALA405285

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

ID: ALA405285

Chembl Id: CHEMBL405285

PubChem CID: 44413871

Max Phase: Preclinical

Molecular Formula: C40H51N20O28P5

Molecular Weight: 1414.83

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H]2O)[C@H]1O

Standard InChI: InChI=1S/C40H51N20O28P5/c41-29-17-33(49-5-45-29)57(9-53-17)37-25(85-90(68,69)70)21(61)14(82-37)2-78-91(71,72)87-27-23(63)16(84-39(27)59-11-55-19-31(43)47-7-51-35(19)59)4-80-93(75,76)88-28-24(64)15(83-40(28)60-12-56-20-32(44)48-8-52-36(20)60)3-79-92(73,74)86-26-22(62)13(1-77-89(65,66)67)81-38(26)58-10-54-18-30(42)46-6-50-34(18)58/h5-16,21-28,37-40,61-64H,1-4H2,(H,71,72)(H,73,74)(H,75,76)(H2,41,45,49)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)(H2,65,66,67)(H2,68,69,70)/t13-,14-,15-,16-,21-,22+,23-,24+,25-,26-,27-,28-,37-,38-,39-,40-/m1/s1

Standard InChI Key: ARWCLLJIZYWWEN-BTBDLYADSA-N

Alternative Forms

Parent:

ALA405285
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hyd

Associated Targets(non-human)

Rnasel RNase L (132 Activities)

Discover Target: Rnasel

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 1414.83	Molecular Weight (Monoisotopic): 1414.1870	AlogP: ┄	#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

Source(1):

Scientific Literature