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name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK324763

Synonym: None

IUPAC Name: (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol

Structure

SMILES: C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1C=CC2=C(N)N=CN=C21

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InChI: InChI=1S/C13H14N4O4/c1-2-13(20)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h1,3-4,6,8-9,12,18-20H,5H2,(H2,14,15,16)/t8-,9-,12-,13-/m1/s1

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InChIKey: NKRAIOQPSBRMOV-NRMKKVEVSA-N

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Reference

PubChem CID: 44633776

CAS: 1044589-82-3

NPASS: NPC489203

Source

Species Genus Family Order Class Phylum Kingdom Domain
Fusarium sp. Fusarium Nectriaceae Hypocreales Sordariomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 290.279

TPSA？: 126.65

MolLogP？: -1.3715999999999997

Number of H-Donors: 4

Number of H-Acceptors: 8

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Chlorocebus sabaeus Vero CC50 50000.0 nM 10.1021/acs.jmedchem.9b00775
Chlorocebus sabaeus Vero CC50 74000.0 nM 10.1021/acs.jnatprod.2c00766
Coxsackievirus Coxsackievirus IC50 920.0 nM 10.1016/j.ejmech.2022.114436
Coxsackievirus A16 Coxsackievirus A16 IC50 710.0 nM 10.1016/j.ejmech.2022.114436
Dengue virus Dengue virus IC50 5050.0 nM 10.1016/j.ejmech.2022.114436
dengue virus type 1 dengue virus type 1 EC50 860.0 nM 10.1016/j.ejmech.2015.12.046
dengue virus type 1 dengue virus type 1 EC50 2610.0 nM 10.1128/aac.00397-10
dengue virus type 2 dengue virus type 2 Activity nan None 10.1128/aac.00140-10
dengue virus type 2 dengue virus type 2 EC50 580.0 nM 10.1128/aac.00397-10
dengue virus type 2 dengue virus type 2 EC50 640.0 nM 10.1016/j.bmc.2020.115713
dengue virus type 2 dengue virus type 2 EC50 700.0 nM 10.1128/aac.00140-10
dengue virus type 2 dengue virus type 2 EC50 820.0 nM 10.1016/j.ejmech.2015.12.046
dengue virus type 2 dengue virus type 2 EC50 1000.0 nM 10.1016/j.ejmech.2020.112992
dengue virus type 2 dengue virus type 2 EC50 1000.0 nM 10.1021/acsmedchemlett.9b00619
dengue virus type 2 dengue virus type 2 EC50 1120.0 nM 10.1128/aac.00397-10
dengue virus type 2 dengue virus type 2 EC50 1640.0 nM 10.1128/aac.00397-10
dengue virus type 2 dengue virus type 2 EC50 9200.0 nM 10.1128/aac.00140-10
dengue virus type 2 dengue virus type 2 EC50 nan None 10.1016/j.ejmech.2015.12.046
dengue virus type 2 dengue virus type 2 FC 10.0 None 10.1128/aac.00397-10
dengue virus type 2 dengue virus type 2 Inhibition nan % 10.1021/ml500521r
dengue virus type 2 dengue virus type 2 Selectivity ratio 11.0 None 10.1128/aac.00140-10
dengue virus type 3 dengue virus type 3 EC50 120.0 nM 10.1016/j.ejmech.2015.12.046
dengue virus type 3 dengue virus type 3 EC50 460.0 nM 10.1128/aac.00397-10
dengue virus type 3 dengue virus type 3 EC50 1100.0 nM 10.1021/acs.jnatprod.2c00766
dengue virus type 4 dengue virus type 4 EC50 30.0 nM 10.1016/j.ejmech.2015.12.046
dengue virus type 4 dengue virus type 4 EC50 80.0 nM 10.1016/j.ejmech.2015.12.046
dengue virus type 4 dengue virus type 4 EC50 700.0 nM 10.1128/aac.00397-10
Enterovirus A71 Enterovirus A71 IC50 500.0 nM 10.1016/j.ejmech.2022.114436
Enterovirus A71 Enterovirus A71 IC50 550.0 nM 10.1016/j.ejmech.2021.113852
enterovirus D68 enterovirus D68 IC50 230.0 nM 10.1016/j.ejmech.2021.113852
Homo sapiens A549 CC50 50000.0 nM 10.1016/j.ejmech.2022.114275
Homo sapiens A549 CC50 100000.0 nM 10.1128/aac.00140-10
Homo sapiens Huh-7 CC50 100000.0 nM 10.1016/j.ejmech.2020.112992
Homo sapiens Huh-7 CC50 100000.0 nM 10.1021/acsmedchemlett.9b00619
Homo sapiens RD CC50 20000.0 nM 10.1016/j.ejmech.2021.113852
Homo sapiens RD CC50 20000.0 nM 10.1016/j.ejmech.2022.114436
Japanese encephalitis virus Japanese encephalitis virus IC50 3090.0 nM 10.1016/j.ejmech.2022.114436
Rattus norvegicus Blood Drug uptake nan None 10.1128/aac.00140-10
Rattus norvegicus Plasma Drug uptake nan None 10.1128/aac.00140-10
Yellow fever virus Yellow fever virus IC50 1910.0 nM 10.1016/j.ejmech.2022.114436
Zika virus NS5 EC50 137.0 nM 10.1021/acs.jmedchem.9b00775
Zika virus NS5 Kd 3430.0 nM 10.1016/j.ejmech.2022.114275
Zika virus Zika virus EC50 200.0 nM 10.1016/j.ejmech.2020.112992
Zika virus Zika virus EC50 200.0 nM 10.1021/acsmedchemlett.9b00619
Zika virus Zika virus EC50 14000.0 nM 10.1016/j.ejmech.2022.114275
Zika virus Zika virus EC50 15000.0 nM 10.1021/acs.jnatprod.0c00717
Zika virus Zika virus EC90 30.9 uM 10.1016/j.ejmech.2022.114275
Zika virus Zika virus IC50 1620.0 nM 10.1016/j.ejmech.2022.114436
None ADMET Activity nan None 10.1128/aac.00140-10
None ADMET AUC 1968.0 ng.hr.mL-1 10.1016/j.ejmech.2021.113852
None ADMET AUC 2080.0 ng.hr.mL-1 10.1016/j.ejmech.2021.113852
None ADMET AUC 2705.0 ng.hr.mL-1 10.1016/j.ejmech.2021.113852
None ADMET AUC 2792.0 ng.hr.mL-1 10.1016/j.ejmech.2021.113852
None ADMET CC50 100000.0 nM 10.1016/j.ejmech.2015.12.046
None ADMET Cmax 1994.63 nM 10.1016/j.ejmech.2021.113852
None ADMET Cmax 23277.53 nM 10.1016/j.ejmech.2021.113852
None ADMET Ratio CC50/EC50 67.0 None 10.1021/acs.jnatprod.2c00766
None ADMET Ratio CC50/IC50 3.96 None 10.1016/j.ejmech.2022.114436
None ADMET Ratio CC50/IC50 6.47 None 10.1016/j.ejmech.2022.114436
None ADMET Ratio CC50/IC50 10.47 None 10.1016/j.ejmech.2022.114436
None ADMET Ratio CC50/IC50 12.35 None 10.1016/j.ejmech.2022.114436
None ADMET Ratio CC50/IC50 21.74 None 10.1016/j.ejmech.2022.114436
None ADMET Ratio CC50/IC50 28.17 None 10.1016/j.ejmech.2022.114436
None ADMET Ratio CC50/IC50 40.0 None 10.1016/j.ejmech.2022.114436
None ADMET Selectivity Index 36.17 None 10.1016/j.ejmech.2021.113852
None ADMET Selectivity Index 87.12 None 10.1016/j.ejmech.2021.113852
None ADMET T1/2 5.09 hr 10.1016/j.ejmech.2021.113852
None ADMET T1/2 9.1 hr 10.1016/j.ejmech.2021.113852
None ADMET Tmax 0.033 hr 10.1016/j.ejmech.2021.113852
None ADMET Tmax 0.83 hr 10.1016/j.ejmech.2021.113852
None NON-PROTEIN TARGET CC50 119970.0 nM 10.1016/j.ejmech.2016.10.019
None NON-PROTEIN TARGET EC50 170.0 nM 10.1016/j.ejmech.2016.10.019
None NON-PROTEIN TARGET EC50 670.0 nM 10.1016/j.ejmech.2016.10.019
None Unchecked CC50 20000.0 nM 10.1016/j.ejmech.2022.114436
None Unchecked Ratio CC50/EC50 100.0 None 10.1016/j.ejmech.2020.112992
None Unchecked Ratio CC50/EC50 100.0 None 10.1021/acsmedchemlett.9b00619

Metabolism Information