ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1183717
CHEMBL1183717
Compound Name ALMITRINE
ChEMBL Synonyms ALMITRINE DIMESYLATE | ALMITRINE | VECTARION | S-2620 | ALMITRINE MESYLATE
Max Phase 4 (Approved)
Trade Names VECTARION
Molecular Formula C26H29F2N7

Additional synonyms for CHEMBL1183717 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(cc1)C(N2CCN(CC2)c3nc(NCC=C)nc(NCC=C)n3)c4ccc(F)cc4
Standard InChI InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-2 ...
Download InChI
Standard InChI Key OBDOVFRMEYHSQB-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1183717

Molecule Features

CHEMBL1183717 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov ALMITRINE
The Cochrane Collaboration ALMITRINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1183717. 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
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.464
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.234
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.202

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4108 Voltage-gated L-type calcium channel alpha-1S subunit Rattus norvegicus 1.000
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.599
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.522
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.477
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.463
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.250

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
477.6 477.2453 4.26 10 69.21 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.58 6.11 5.57 3 35 0.42

Structural Alerts

There are 3 structural alerts for CHEMBL1183717. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R07 - OTHER RESPIRATORY SYSTEM PRODUCTS
R07A - OTHER RESPIRATORY SYSTEM PRODUCTS
R07AB - Respiratory stimulants
R07AB07 - almitrine

ChemSpider ChemSpider:OBDOVFRMEYHSQB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1183717



ACToR 27469-53-0
ChEBI 53778
ChemicalBook CB6667472
DrugBank DB01430
DrugCentral 127
eMolecules 32452697
EPA CompTox Dashboard DTXSID4057899
FDA SRS 9A1222NBG4
Human Metabolome Database HMDB0015499
IBM Patent System B01BA4E6E3297B7C9BA2DE780EA58044
LINCS LSM-45641
MolPort MolPort-006-125-287
Nikkaji J10.730A
PharmGKB PA164750492
PubChem 33887
PubChem: Thomson Pharma 16862494
SureChEMBL SCHEMBL769301
ZINC ZINC000004214772

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