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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL336608
CHEMBL336608
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H35N9O4

Additional synonyms for CHEMBL336608 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC(c4ccccc4)c ...
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Standard InChI InChI=1S/C31H35N9O4/c1-2-33-29(43)26-24(41)25(42)30(44-26)40 ...
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Standard InChI Key NANAINBLSKKKCP-YRIIQKNPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL336608

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
597.7 597.2812 2.2 12 175.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 6 3 13 6 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.92 7.26 2.93 2.69 5 44 0.13

Structural Alerts

There are no structural alerts for CHEMBL336608

Compound Cross References

ChemSpider ChemSpider:NANAINBLSKKKCP-YRIIQKNPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL336608



BindingDB 50085666
Nikkaji J1.258.970K
PubChem 21308711
PubChem: Thomson Pharma 126517544
SureChEMBL SCHEMBL8609357
ZINC ZINC000003924085

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