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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL994
CHEMBL994
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H21N3O.H3O4P

Additional synonyms for CHEMBL994 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(NC(C)CCCN)c2ncccc2c1.OP(=O)(O)O
Standard InChI InChI=1S/C15H21N3O.H3O4P/c1-11(5-3-7-16)18-14-10-13(19-2)9-1 ...
Download InChI
Standard InChI Key RKFFPTPBADAVDU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL994

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
259.4 259.1685 2 6 60.17 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.38 2.74 .01 2 19 0.83

Structural Alerts

There are no structural alerts for CHEMBL994

Compound Cross References

ChemSpider ChemSpider:RKFFPTPBADAVDU-UHFFFAOYSA-N
PubChem SID: 431058 SID: 489497 SID: 56320916 SID: 56463673

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL994



eMolecules 31410819
MolPort MolPort-004-964-068
NIH Clinical Collection SAM002589929
PubChem 359247 57479320
SureChEMBL SCHEMBL41097

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