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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104740
CHEMBL2104740
Compound Name MANNITOL HEXANITRATE
ChEMBL Synonyms MANNITYL NITRATE | NITRANITOL | MANNITOL HEXANITRATE | NITROMANNITOL
Max Phase 0
Trade Names
Molecular Formula C6H8N6O18

Additional synonyms for CHEMBL2104740 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)OC[C@@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])[C@H ...
Download SMILES
Standard InChI InChI=1S/C6H8N6O18/c13-7(14)25-1-3(27-9(17)18)5(29-11(21)22) ...
Download InChI
Standard InChI Key DGMJZELBSFOPHH-KVTDHHQDSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104740

Molecule Features

CHEMBL2104740 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov MANNITOL HEXANITRATE
The Cochrane Collaboration MANNITOL HEXANITRATE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104740. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL221 Cyclooxygenase-1 Homo sapiens 1.000
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.997
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 0.994
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 0.958
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.952
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 0.829
CHEMBL5774 Monoglyceride lipase Mus musculus 0.780
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.763
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.763
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.611
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.587
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 0.579
CHEMBL3272 Cathepsin L2 Homo sapiens 0.575
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 0.519
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.404
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.382
CHEMBL2468 Death-associated protein kinase 3 Homo sapiens 0.352
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 0.238



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.996
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.968
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.921
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.601
CHEMBL3272 Cathepsin L2 Homo sapiens 0.554
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 0.525
CHEMBL2755 Glutathione reductase Homo sapiens 0.491
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 0.435
CHEMBL3902 Glutathione S-transferase Pi Homo sapiens 0.415
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 0.409
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.362
CHEMBL2649 Cyclooxygenase-1 Mus musculus 0.356
CHEMBL5774 Monoglyceride lipase Mus musculus 0.335
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 0.311
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.257
CHEMBL5010 Monoacylglycerol lipase ABHD6 Mus musculus 0.251
CHEMBL5398 Hepatocyte nuclear factor 4-alpha Homo sapiens 0.204

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
452.2 451.9895 -2.29 17 314.22 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
18 0 1 24 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.17 4.17 0 30 0.17

Structural Alerts

There are 8 structural alerts for CHEMBL2104740. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DGMJZELBSFOPHH-KVTDHHQDSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104740



ACToR 130-39-2 15825-70-4
ChEBI 135734
DrugCentral 3330
EPA CompTox Dashboard DTXSID8065953
FDA SRS 99AU28W1G9
IBM Patent System 4AC1B5563F3F5EB593593DA15E9E2ACE
PubChem 61818
SureChEMBL SCHEMBL57515
ZINC ZINC000008214602

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/DGMJZELBSFOPHH-KVTDHHQDSA-N spacer
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