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2-Hydroxymethyl-5-(6-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3-ol

ID: ALA2368588

Chembl Id: CHEMBL2368588

PubChem CID: 73345327

Max Phase: Preclinical

Molecular Formula: C12H15N3O3

Molecular Weight: 249.27

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc2cncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1

Standard InChI: InChI=1S/C12H15N3O3/c1-7-2-8-4-13-6-14-12(8)15(7)11-3-9(17)10(5-16)18-11/h2,4,6,9-11,16-17H,3,5H2,1H3/t9-,10+,11+/m0/s1

Standard InChI Key: WVMWRYGUFBVQSK-HBNTYKKESA-N

Parent:

ALA2368588
(2R,3S,5R)-2-(hydroxymethyl)-5-(6-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol

Human parainfluenza virus 2 (5 Activities)

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

Measles morbillivirus (693 Activities)

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

Vaccinia virus (4609 Activities)

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

Human alphaherpesvirus 2 (4932 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: 249.27	Molecular Weight (Monoisotopic): 249.1113	AlogP: 0.38	#Rotatable Bonds: 2
Polar Surface Area: 80.40	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.89	CX Basic pKa: 4.72	CX LogP: 0.06	CX LogD: 0.06
Aromatic Rings: 2	Heavy Atoms: 18	QED Weighted: 0.80	Np Likeness Score: 0.20

1. Cottam HB, Kazimierczuk Z, Geary S, McKernan PA, Revankar GR, Robins RK.. (1985) Synthesis and biological activity of certain 6-substituted and 2,6-disubstituted 2'-deoxytubercidins prepared via the stereospecific sodium salt glycosylation procedure., 28 (10): [PMID:2995666] [10.1021/jm00148a015]

Source(1):