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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL199585
CHEMBL199585
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H34Cl2N4O

Additional synonyms for CHEMBL199585 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1cc(Cl)c2c(NCCCCCCC(=O)NCCc3c[nH]c4ccccc34)c5CCCCc5nc2c1
Standard InChI InChI=1S/C30H34Cl2N4O/c31-21-17-24(32)29-27(18-21)36-26-12-7 ...
Download InChI
Standard InChI Key ULGJWNIHLSLQPZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL199585

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
537.5 536.211 7.62 11 69.81 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 2 5 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.47 6.53 6.48 4 37 0.17

Structural Alerts

There are 5 structural alerts for CHEMBL199585. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ULGJWNIHLSLQPZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL199585



BindingDB 9012
PubChem 11706508
PubChem: Thomson Pharma 16811181
ZINC ZINC000014946303

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