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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL291784
CHEMBL291784
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15N3O

Additional synonyms for CHEMBL291784 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=NC(C1=O)(c2ccccc2)c3ccccc3)N
Standard InChI InChI=1S/C16H15N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-1 ...
Download InChI
Standard InChI Key RNWLAFWLSSMCLN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL291784

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
265.3 265.1215 1.72 2 58.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.71 .38 .3 2 20 0.9

Structural Alerts

There are 1 structural alerts for CHEMBL291784. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RNWLAFWLSSMCLN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL291784



BindingDB 50300229
Brenda 82455
IBM Patent System 9DCF706CDDE9C3A01EA5BC4FFF8F0D33
Nikkaji J412.756K
PDBe 0KK
PubChem 15054176
PubChem: Thomson Pharma 96032782 87556171
SureChEMBL SCHEMBL4237550
ZINC ZINC000029544241

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