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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL29027
CHEMBL29027
Compound Name
ChEMBL Synonyms P-Mppi Hydrochloride
Max Phase 0
Trade Names
Molecular Formula C25H27IN4O2

Additional synonyms for CHEMBL29027 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1N2CCN(CCN(C(=O)c3ccc(I)cc3)c4ccccn4)CC2
Standard InChI InChI=1S/C25H27IN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-1 ...
Download InChI
Standard InChI Key DHMLNZRDVQLQBB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL29027

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
542.4 542.1179 4.16 7 48.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 1 6 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.68 4.11 3.95 3 32 0.42

Structural Alerts

There are 4 structural alerts for CHEMBL29027. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DHMLNZRDVQLQBB-UHFFFAOYSA-N
PubChem SID: 11111416 SID: 90341259

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL29027



ACToR 155204-23-2
BindingDB 50035508
Brenda 94094
eMolecules 36366891
EPA CompTox Dashboard DTXSID70165857
Guide to Pharmacology 68
IBM Patent System 10652921676A20E981A26426B70C1D1B
MolPort MolPort-042-665-628
Nikkaji J621.833D
PubChem 4658
PubChem: Thomson Pharma 15457156
SureChEMBL SCHEMBL2640211
ZINC ZINC000053045016

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