(2S,2'S)-bis(2-ethylbutyl)2,2'-((((2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)phosphoryl)bis(azanediyl)dipropanoate

ID: ALA4874907

PubChem CID: 140928626

Max Phase: Preclinical

Molecular Formula: C30H48N7O9P

Molecular Weight: 681.73

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O

Standard InChI: InChI=1S/C30H48N7O9P/c1-7-20(8-2)13-43-28(40)18(5)35-47(42,36-19(6)29(41)44-14-21(9-3)10-4)45-15-23-25(38)26(39)30(16-31,46-23)24-12-11-22-27(32)33-17-34-37(22)24/h11-12,17-21,23,25-26,38-39H,7-10,13-15H2,1-6H3,(H2,32,33,34)(H2,35,36,42)/t18-,19-,23+,25+,26+,30-/m0/s1

Standard InChI Key: NDJSENRQYTXKAX-ZJOJAZLMSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Human orthopneumovirus (392 Activities)

Explore this target

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

Respiratory syncytial virus (3434 Activities)

Explore this target

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: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 681.73	Molecular Weight (Monoisotopic): 681.3251	AlogP: 2.19	#Rotatable Bonds: 18
Polar Surface Area: 232.65	Molecular Species: NEUTRAL	HBA: 14	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.08	CX Basic pKa: 0.59	CX LogP: 1.95	CX LogD: 1.95
Aromatic Rings: 2	Heavy Atoms: 47	QED Weighted: 0.11	Np Likeness Score: 0.16

References

1. Mackman RL, Hui HC, Perron M, Murakami E, Palmiotti C, Lee G, Stray K, Zhang L, Goyal B, Chun K, Byun D, Siegel D, Simonovich S, Du Pont V, Pitts J, Babusis D, Vijjapurapu A, Lu X, Kim C, Zhao X, Chan J, Ma B, Lye D, Vandersteen A, Wortman S, Barrett KT, Toteva M, Jordan R, Subramanian R, Bilello JP, Cihlar T.. (2021) Prodrugs of a 1'-CN-4-Aza-7,9-dideazaadenosine C-Nucleoside Leading to the Discovery of Remdesivir (GS-5734) as a Potent Inhibitor of Respiratory Syncytial Virus with Efficacy in the African Green Monkey Model of RSV., 64 (8.0): [PMID:33835812] [10.1021/acs.jmedchem.1c00071]

(2S,2'S)-bis(2-ethylbutyl)2,2'-((((2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)phosphoryl)bis(azanediyl)dipropanoate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source