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5-(6-Amino-purin-9-yl)-2-methyl-tetrahydro-furan-3-ol

ID: ALA2448167

Chembl Id: CHEMBL2448167

PubChem CID: 69621407

Max Phase: Preclinical

Molecular Formula: C10H13N5O2

Molecular Weight: 235.25

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C[C@H]1O

Standard InChI: InChI=1S/C10H13N5O2/c1-5-6(16)2-7(17-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7,16H,2H2,1H3,(H2,11,12,13)/t5-,6+,7-/m0/s1

Standard InChI Key: FFHPXOJTVQDVMO-XVMARJQXSA-N

Parent:

ALA2448167
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-methyl-3-oxolanol

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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

ADORA2B Tclin Adenosine A2 receptor (1064 Activities)

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

ADORA1 Tclin Adenosine receptor (26 Activities)

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

SCN1A Tclin Sodium channel alpha subunits; brain (Types I, II, III) (374 Activities)

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

Adcy5 Adenylate cyclase type V (89 Activities)

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

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

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

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

Molecular Weight: 235.25	Molecular Weight (Monoisotopic): 235.1069	AlogP: 0.08	#Rotatable Bonds: 1
Polar Surface Area: 99.08	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 3.96	CX LogP: -0.14	CX LogD: -0.14
Aromatic Rings: 2	Heavy Atoms: 17	QED Weighted: 0.73	Np Likeness Score: 0.64

1. Ye S, Rezende MM, Deng WP, Herbert B, Daly JW, Johnson RA, Kirk KL.. (2004) Synthesis of 2',5'-dideoxy-2-fluoroadenosine and 2',5'-dideoxy-2,5'-difluoroadenosine: potent P-site inhibitors of adenylyl cyclase., 47 (5): [PMID:14971900] [10.1021/jm0303599]
2. Daly JW.. (1982) Adenosine receptors: targets for future drugs., 25 (3): [PMID:6279840] [10.1021/jm00345a001]
3. McNeal ET, Lewandowski GA, Daly JW, Creveling CR.. (1985) [3H]Batrachotoxinin A 20 alpha-benzoate binding to voltage-sensitive sodium channels: a rapid and quantitative assay for local anesthetic activity in a variety of drugs., 28 (3): [PMID:2579237] [10.1021/jm00381a019]

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