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Cgmp

AlkaPlorer ID: AK006461

Synonym: None

IUPAC Name: None

Structure

SMILES: N=C1N=C([O-])C2=C(N1)N([C@@H]1O[C@@H]3COP(=O)(O)O[C@H]3[C@H]1O)C=N2

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InChI: InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/p-1/t3-,5-,6-,9-/m1/s1

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InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-M

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Properties Information

Molecule Weight: 344.2

TPSA？: 178.63

MolLogP？: -1.9134299999999995

Number of H-Donors: 4

Number of H-Acceptors: 10

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Phosphodiesterase 3B IC50 100.0 nM 10.1021/jm950197j
Homo sapiens ATP-binding cassette sub-family C member 11 Activity 73.0 % 10.1124/mol.104.007138
Homo sapiens Multidrug resistance-associated protein 4 Activity 16.2 % 10.1074/jbc.m104833200
Homo sapiens Multidrug resistance-associated protein 4 Activity 46.5 % None
Homo sapiens Multidrug resistance-associated protein 4 Activity 48.0 % 10.1124/mol.63.5.1094
Homo sapiens Multidrug resistance-associated protein 4 Activity nan None 10.1038/nrd3028
Homo sapiens Multidrug resistance-associated protein 4 Km 9690.0 nM 10.1074/jbc.m104833200
Homo sapiens Multidrug resistance-associated protein 5 Activity 37.0 % 10.1124/mol.63.5.1094
Homo sapiens Multidrug resistance-associated protein 5 Km 2100.0 nM 10.1074/jbc.m005463200
Homo sapiens Phosphodiesterase 3 IC50 2400.0 nM 10.1021/jm950197j
Homo sapiens Solute carrier family 22 member 7 FC 97.0 None 10.1124/dmd.111.042036
Rattus norvegicus Solute carrier family 22 member 6 Activity nan None 10.1074/jbc.272.30.18526
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 20.81 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.23 % 10.6019/CHEMBL4495565
None Unchecked K1/2 1.1 uM 10.1021/jm0702581
None Unchecked K1/2 41.0 uM 10.1021/jm0702581

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT016376 N=c1[nH]c(=O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1>>N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]3O)c2[nH]1 enzymemap_57317
AKRT016377 N=c1[nH]c(=O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1>>N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 enzymemap_57335
AKRT016527 N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1>>N=c1[nH]c(=O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 enzymemap_86434
AKRT017254 NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(Nc3nc4c(ncn4[C@@H]4O[C@@H]5COP(=O)(O)O[C@H]5[C@H]4O)c(=O)[nH]3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O 71899
AKRT021266 Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1>>Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1 enzymemap_57317
AKRT021267 Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1>>Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 R01234
AKRT021268 Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1>>Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1 MNXR130801
AKRT021269 Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1>>Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 MNXR182567
AKRT021270 Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNXR182564
AKRT021434 Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1 R00434