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Compounds
ALA3425977

(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)tetrahydrofuran-2-carbonitrile

ID: ALA3425977

Chembl Id: CHEMBL3425977

Cas Number: 1770840-77-1

PubChem CID: 91801243

Max Phase: Preclinical

Molecular Formula: C12H12FN5O3

Molecular Weight: 293.26

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N#C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1O

Standard InChI: InChI=1S/C12H12FN5O3/c13-8-9(21-12(3-14,4-19)10(8)20)6-1-2-7-11(15)16-5-17-18(6)7/h1-2,5,8-10,19-20H,4H2,(H2,15,16,17)/t8-,9-,10-,12+/m0/s1

Standard InChI Key: HTPJAQNDSOHURF-QFOLPQNPSA-N

Alternative Forms

Parent:

ALA3425977
L-Arabinononitrile, 5-C-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-4-deoxy-4-fluoro-2-C-(hydroxymethyl)-, (5S)-

Associated Targets(Human)

POLRMT Tbio DNA-directed RNA polymerase, mitochondrial (57 Activities)

Discover Target: POLRMT

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

POLG Tchem DNA polymerase subunit gamma-1/gamma-2 (16 Activities)

Discover Target: POLG

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

MT4 (17854 Activities)

Explore this target

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: 293.26	Molecular Weight (Monoisotopic): 293.0924	AlogP: -0.66	#Rotatable Bonds: 2
Polar Surface Area: 129.69	Molecular Species: NEUTRAL	HBA: 8	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.98	CX Basic pKa: 0.78	CX LogP: -0.99	CX LogD: -0.99
Aromatic Rings: 2	Heavy Atoms: 21	QED Weighted: 0.67	Np Likeness Score: -0.02

References

1. Clarke MO, Mackman R, Byun D, Hui H, Barauskas O, Birkus G, Chun BK, Doerffler E, Feng J, Karki K, Lee G, Perron M, Siegel D, Swaminathan S, Lee W.. (2015) Discovery of β-D-2'-deoxy-2'-α-fluoro-4'-α-cyano-5-aza-7,9-dideaza adenosine as a potent nucleoside inhibitor of respiratory syncytial virus with excellent selectivity over mitochondrial RNA and DNA polymerases., 25 (12): [PMID:25978965] [10.1016/j.bmcl.2015.04.073]

Source

Source(1):

Scientific Literature