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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3291310
CHEMBL3291310
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H19N5O2

Additional synonyms for CHEMBL3291310 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc(nc2c1nc(c3occc3)n2CC#C)C#CC4(O)CCCCC4
Standard InChI InChI=1S/C20H19N5O2/c1-2-12-25-18(14-7-6-13-27-14)24-16-17(2 ...
Download InChI
Standard InChI Key GTGGDWUGNLGPSN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3291310

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
361.4 361.1539 2.35 2 102.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.81 1.85 2.79 2.79 3 27 0.68

Structural Alerts

There are 3 structural alerts for CHEMBL3291310. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GTGGDWUGNLGPSN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3291310



BindingDB 50018697
PubChem 89805044
SureChEMBL SCHEMBL15257785
ZINC ZINC000144151425

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