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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 95613 138839 54482 55963 141810 123074 109998 151291 6812 139249 138878
ChemicalBook CB4403030
eMolecules 504174
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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