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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310305
CHEMBL3310305
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H13BrN4O

Additional synonyms for CHEMBL3310305 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nc2ccccn2c1C(=O)N\N=C\c3ccc(Br)cc3
Standard InChI InChI=1S/C16H13BrN4O/c1-11-15(21-9-3-2-4-14(21)19-11)16(22)2 ...
Download InChI
Standard InChI Key GTSUDFNUJYYTLD-VCHYOVAHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310305

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
357.2 356.0273 3.17 3 58.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.73 5.38 3.88 3.87 3 22 0.58

Structural Alerts

There are 6 structural alerts for CHEMBL3310305. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GTSUDFNUJYYTLD-VCHYOVAHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310305



Nikkaji J965.478J
PubChem 9731631
PubChem: Thomson Pharma 14953334
ZINC ZINC000007041477

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