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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL582044
CHEMBL582044
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H18N4

Additional synonyms for CHEMBL582044 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC1=NC(C2=NCCCN12)(c3ccccc3)c4ccccc4
Standard InChI InChI=1S/C18H18N4/c19-17-21-18(14-8-3-1-4-9-14,15-10-5-2-6-1 ...
Download InChI
Standard InChI Key UFWSJOVQEPTPNE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL582044

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
290.4 290.1531 2.36 2 53.98 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.18 2.01 1.8 2 22 0.92

Structural Alerts

There are 1 structural alerts for CHEMBL582044. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UFWSJOVQEPTPNE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL582044



BindingDB 50300710
Brenda 82368
IBM Patent System 172B73AF8DC5A5150C1E20FB27CCEE50
PDBe 454
PubChem 11543843
PubChem: Thomson Pharma 16646008
SureChEMBL SCHEMBL3456304
ZINC ZINC000034657615

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