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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1970697
CHEMBL1970697
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H17N3O3

Additional synonyms for CHEMBL1970697 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC12OCCN(C)C1=CC(=O)C3(C)N=NCC23
Standard InChI InChI=1S/C12H17N3O3/c1-11-8(7-13-14-11)12(17-3)9(6-10(11)16) ...
Download InChI
Standard InChI Key YMDXVRJQRAHLED-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1970697

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
251.3 251.127 0.6 1 63.49 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.85 2.99 2.99 0 18 0.68

Structural Alerts

There are 2 structural alerts for CHEMBL1970697. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YMDXVRJQRAHLED-UHFFFAOYSA-N
PubChem SID: 493347

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1970697



PubChem 362831

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