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Compounds
ALA601938

{[(2R,3R,4R,5R)-4-[({[(2R,3R,4R,5R)-4-[({[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}({[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid

ID: ALA601938

Chembl Id: CHEMBL601938

PubChem CID: 46230268

Max Phase: Preclinical

Molecular Formula: C41H51N20O22P3

Molecular Weight: 1268.90

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1nc2c(N)ncnc2n1[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[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O

Standard InChI: InChI=1S/C41H51N20O22P3/c1-13-57-21-33(45)49-9-53-37(21)61(13)38-26(67)22(63)15(78-38)3-74-84(68,69)82-28-24(65)17(80-40(28)59-11-55-19-31(43)47-7-51-35(19)59)5-76-86(72,73)83-29-25(66)16(79-41(29)60-12-56-20-32(44)48-8-52-36(20)60)4-75-85(70,71)81-27-23(64)14(2-62)77-39(27)58-10-54-18-30(42)46-6-50-34(18)58/h6-12,14-17,22-29,38-41,62-67H,2-5H2,1H3,(H,68,69)(H,70,71)(H,72,73)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)/t14-,15-,16-,17-,22-,23-,24-,25-,26-,27-,28-,29-,38-,39-,40-,41-/m1/s1

Standard InChI Key: HJJGYPHJNPYUDI-LIRFIBJLSA-N

Alternative Forms

Parent:

ALA601938
[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]me

Associated Targets(Human)

RNASEL Tchem RNase L (193 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: 1268.90	Molecular Weight (Monoisotopic): 1268.2700	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. Nagaoka K, Kitamura Y, Ueno Y, Kitade Y.. (2010) 5'-O-dephosphorylated 2',5'-oligoadenylate (2-5A) with 8-methyladenosine at the 2'-terminus activates human RNase L., 20 (3): [PMID:20022497] [10.1016/j.bmcl.2009.12.005]
2. Kitamura Y, Kito S, Nakashima R, Tanaka K, Nagaoka K, Kitade Y.. (2016) Doxifluridine-conjugated 2-5A analog shows strong RNase L activation ability and tumor suppressive effect., 24 (16): [PMID:27364610] [10.1016/j.bmc.2016.06.033]

Source

Source(1):

Scientific Literature