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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL297004
CHEMBL297004
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H11Cl2N5O2

Additional synonyms for CHEMBL297004 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nc(N)nc(O)c1N(Cc2ccc(Cl)c(Cl)c2)N=O
Standard InChI InChI=1S/C12H11Cl2N5O2/c1-6-10(11(20)17-12(15)16-6)19(18-21) ...
Download InChI
Standard InChI Key PEIKJWVEUBBCQR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL297004

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
328.2 327.029 3.07 4 104.7 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.51 9.49 2.26 -.03 2 21 0.66

Structural Alerts

There are 11 structural alerts for CHEMBL297004. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PEIKJWVEUBBCQR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL297004



BindingDB 50143059
PubChem 586892
ZINC ZINC000013559913

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