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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL907
CHEMBL907
Compound Name CARBOXYLIC ACID METABOLITE
ChEMBL Synonyms Carboxylic Acid Metabolite (E-3174)
Max Phase 0
Trade Names
Molecular Formula C22H21ClN6O2

Additional synonyms for CHEMBL907 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1nc(Cl)c(C(=O)O)n1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4
Standard InChI InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18 ...
Download InChI
Standard InChI Key ZEUXAIYYDDCIRX-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL907

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
436.9 436.1415 4.47 8 109.58 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.78 4.43 5 .85 4 31 0.42

Structural Alerts

There are no structural alerts for CHEMBL907

Compound Cross References

ChemSpider ChemSpider:ZEUXAIYYDDCIRX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL907



ACToR 124750-92-1
BindingDB 50006909
ChEBI 74125
eMolecules 17405140 31592752
EPA CompTox Dashboard DTXSID80154474
FDA SRS GD76OCH73X
Guide to Pharmacology 586
Human Metabolome Database HMDB0060553
IBM Patent System E19F0772CED6940EB24541AC7A456610 48C7ECBAFC54AD8666C35F7B60881B8E
KEGG Ligand C15554
Metabolights MTBLC74125
MolPort MolPort-003-848-421 MolPort-000-883-749
Nikkaji J356.046E
PubChem 108185
PubChem: Drugs of the Future 12014802
PubChem: Thomson Pharma 14783467
SureChEMBL SCHEMBL179
ZINC ZINC000014952767

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