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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1397523
CHEMBL1397523
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H17N3

Additional synonyms for CHEMBL1397523 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN=C=NCCCN(C)C
Standard InChI InChI=1S/C8H17N3/c1-4-9-8-10-6-5-7-11(2)3/h4-7H2,1-3H3
Standard InChI Key LMDZBCPBFSXMTL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1397523

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
155.2 155.1422 1.13 5 27.96 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.52 2.43 .36 0 11 0.43

Structural Alerts

There are 10 structural alerts for CHEMBL1397523. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LMDZBCPBFSXMTL-UHFFFAOYSA-N
PubChem SID: 4253458

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1397523



ACToR 1892-57-5
Brenda 3174 19864 42905 90515 97471 138839 95613 54482 55963 141810 123074 109998 151291 6812 139249 138878
ChemicalBook CB4403030
eMolecules 504174
EPA CompTox Dashboard DTXSID60865258
FDA SRS RJ5OZG6I4A
IBM Patent System EB962E01F3DFD7AB689FDF84F1CDD11F
Mcule MCULE-5755938583
MolPort MolPort-003-931-715
Nikkaji J7.804B
PubChem 15908
PubChem: Thomson Pharma 14891657
SureChEMBL SCHEMBL1372
ZINC ZINC000008034743

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