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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL30116
CHEMBL30116
Compound Name PIPEMIDIC ACID
ChEMBL Synonyms PIPEMIDIC ACID TRIHYDRATE | PIPRAM | PIPEMIDIC ACID
Max Phase 4 (Approved)
Trade Names PIPRAM
Molecular Formula C14H17N5O3

Additional synonyms for CHEMBL30116 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1C=C(C(=O)O)C(=O)c2cnc(nc12)N3CCNCC3
Standard InChI InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17 ...
Download InChI
Standard InChI Key JOHZPMXAZQZXHR-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


CHEMBL30116

Molecule Features

CHEMBL30116 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

Clinical Data

ClinicalTrials.gov PIPEMIDIC ACID
The Cochrane Collaboration PIPEMIDIC ACID

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 CHEMBL30116. 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
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.983

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3691 Autotaxin Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3468 Caspase-7 Homo sapiens 1.000
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.953
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.779
CHEMBL4801 Caspase-1 Homo sapiens 0.713
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.708

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
303.3 303.1331 -0.08 3 100.35 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.27 8.51 -.19 -2.75 2 22 0.82

Structural Alerts

There are 2 structural alerts for CHEMBL30116. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01M - QUINOLONE ANTIBACTERIALS
J01MB - Other quinolones
J01MB04 - pipemidic acid

ChemSpider ChemSpider:JOHZPMXAZQZXHR-UHFFFAOYSA-N
PubChem SID: 11112780 SID: 144204206 SID: 170465767 SID: 855987
Wikipedia Pipemidic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL30116



ACToR 108911-86-0 51940-44-4
ChEBI 75250
ChemicalBook CB3748118
DrugCentral 2184
eMolecules 593808
EPA CompTox Dashboard DTXSID3023479
FDA SRS LT12J5HVR8
Human Metabolome Database HMDB0041989
IBM Patent System 81B3892EAEBE19876507B06882A8DAC2
LINCS LSM-5267
Mcule MCULE-8992370691
MolPort MolPort-001-839-001
Nikkaji J10.405A
PubChem 6921791 4831
PubChem: Thomson Pharma 14873938
SureChEMBL SCHEMBL135557
ZINC ZINC000000057466

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