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Diquafosol

AlkaPlorer ID: AK026004

Synonym: None

IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

Structure

SMILES: O=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=CC(=O)NC4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C(=O)N1

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InChI: InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1

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InChIKey: NMLMACJWHPHKGR-NCOIDOBVSA-N

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Reference

PubChem CID: 148197

CAS: 59985-21-6

LOTUS: LTS0024079

Source

Species Genus Family Order Class Phylum Kingdom Domain
Mus musculus Mus Muridae Rodentia Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 790.3070000000004

TPSA？: 404.4500000000001

MolLogP？: -4.190199999999995

Number of H-Donors: 10

Number of H-Acceptors: 21

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Purinergic receptor P2Y1 EC50 20000.0 nM 10.1016/j.bmcl.2006.09.017
Homo sapiens Purinergic receptor P2Y2 EC50 60.0 nM 10.1021/jm2013198
Homo sapiens Purinergic receptor P2Y2 EC50 94.5 nM 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 EC50 100.0 nM 10.1021/jm901450d
Homo sapiens Purinergic receptor P2Y2 EC50 112.0 nM 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 EC50 145.0 nM 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 EC50 179.0 nM 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 EC50 210.0 nM 10.1016/j.bmc.2008.05.013
Homo sapiens Purinergic receptor P2Y2 EC50 210.0 nM 10.1021/jm060903o
Homo sapiens Purinergic receptor P2Y2 EC50 216.0 nM 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 EC50 231.0 nM 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 EC50 394.0 nM 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 EC50 419.0 nM 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 EC50 572.0 nM 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 EC50 270000.0 nM 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 EC50 300000.0 nM 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 EC50 620000.0 nM 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 Efficacy 5.0 % 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 Efficacy 25.0 % 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 Efficacy 60.0 % 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 Efficacy 72.0 % 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 Efficacy 85.0 % 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 Efficacy 98.0 % 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 Efficacy 101.0 % 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 Efficacy 102.0 % 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 Efficacy 127.0 % 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 Efficacy 142.0 % 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 Efficacy nan None 10.1021/jm801442p
Homo sapiens Purinergic receptor P2Y2 Ratio EC50 25.0 None 10.1021/jm801442p
Homo sapiens Pyrimidinergic receptor P2Y4 EC50 130.0 nM 10.1016/j.bmc.2008.05.013
Homo sapiens Pyrimidinergic receptor P2Y4 EC50 130.0 nM 10.1021/jm060903o
Homo sapiens Pyrimidinergic receptor P2Y6 EC50 1160.0 nM 10.1016/j.bmc.2008.05.013
Homo sapiens Pyrimidinergic receptor P2Y6 EC50 20000.0 nM 10.1021/jm060903o
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 10.26 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.11 % 10.6019/CHEMBL4495565
None ADMET Drug degradation 18.0 % 10.1021/jm2013198

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT024478 O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 R00969
AKRT024479 O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>O=c1ccn([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 R00969