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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1697825
CHEMBL1697825
Compound Name BUTALAMINE
ChEMBL Synonyms BUTALAMINE | LA 1221 [AS HYDROCHLORIDE]
Max Phase 0
Trade Names
Molecular Formula C18H28N4O

Additional synonyms for CHEMBL1697825 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCN(CCCC)CCNc1onc(n1)c2ccccc2
Standard InChI InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(2 ...
Download InChI
Standard InChI Key VYWQZAARVNRSTR-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1697825

Molecule Features

CHEMBL1697825 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease0ATC

Clinical Data

ClinicalTrials.gov BUTALAMINE
The Cochrane Collaboration BUTALAMINE

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 CHEMBL1697825. 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
CHEMBL3524 Histone deacetylase 4 Homo sapiens 0.997
CHEMBL3802 Neuropeptide Y receptor type 5 Mus musculus 0.673
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.442
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.439
CHEMBL4414 Plasmepsin 2 Plasmodium falciparum 0.259
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.207



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3524 Histone deacetylase 4 Homo sapiens 0.997
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.501
CHEMBL3802 Neuropeptide Y receptor type 5 Mus musculus 0.431
CHEMBL4414 Plasmepsin 2 Plasmodium falciparum 0.358
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.250

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
316.5 316.2263 4.05 11 54.19 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.99 5.66 3.96 2 23 0.68

Structural Alerts

There are 1 structural alerts for CHEMBL1697825. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C04 - PERIPHERAL VASODILATORS
C04A - PERIPHERAL VASODILATORS
C04AX - Other peripheral vasodilators
C04AX23 - butalamine

ChemSpider ChemSpider:VYWQZAARVNRSTR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1697825



ACToR 22131-35-7
ChEBI 135354
DrugCentral 440
EPA CompTox Dashboard DTXSID1022710
FDA SRS 140T9JTG43
IBM Patent System 84CB7147F0428A294B98598A7007DF89
Nikkaji J10.898G
PubChem 30949
PubChem: Thomson Pharma 16828524
SureChEMBL SCHEMBL153501
ZINC ZINC000002002230

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