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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL595143
CHEMBL595143
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H31N5O3S

Additional synonyms for CHEMBL595143 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c(Oc3ccc(cc3)c4nc5ccccc5s4)ncnc2cc1OCCCN6CCN(C)CC6
Standard InChI InChI=1S/C30H31N5O3S/c1-34-13-15-35(16-14-34)12-5-17-37-27-1 ...
Download InChI
Standard InChI Key CVMUHXWSBHMVGZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL595143

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
541.7 541.2148 5.72 9 72.84 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 0 2 8 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.63 4.19 3.65 5 39 0.22

Structural Alerts

There are 1 structural alerts for CHEMBL595143. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CVMUHXWSBHMVGZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL595143



BindingDB 50304203
IBM Patent System FED70758BFF3EC405EB4B71DF2390038
PubChem 12000646
PubChem: Thomson Pharma 17499901
SureChEMBL SCHEMBL5259573
ZINC ZINC000049757284

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