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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL66089
CHEMBL66089
Compound Name
ChEMBL Synonyms ABT-702
Max Phase 0
Trade Names
Molecular Formula C22H19BrN6O

Additional synonyms for CHEMBL66089 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ncnc2nc(cc(c3cccc(Br)c3)c12)c4ccc(nc4)N5CCOCC5
Standard InChI InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20 ...
Download InChI
Standard InChI Key RQCXKDWOCUJWQZ-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL66089

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
463.3 462.0804 3.94 3 90.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.32 3.26 3.26 4 30 0.49

Structural Alerts

There are 3 structural alerts for CHEMBL66089. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RQCXKDWOCUJWQZ-UHFFFAOYSA-N
PubChem SID: 124891594 SID: 90340633

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL66089



BindingDB 50094703
Brenda 36414
ChEBI 104129
FDA SRS 2P206WS5B3
Guide to Pharmacology 5131
IBM Patent System 5BDBA02C3AD5FA561B0ECA6F2A6DFC57
LINCS LSM-15487
MolPort MolPort-035-936-400
Nikkaji J1.452.071F
PubChem 1973
PubChem: Thomson Pharma 14833946
SureChEMBL SCHEMBL1914142
ZINC ZINC000021288919

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