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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL126644
CHEMBL126644
Compound Name DITRAN
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H29NO3

Additional synonyms for CHEMBL126644 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1CCCC(C1)OC(=O)C(O)(C2CCCC2)c3ccccc3
Standard InChI InChI=1S/C20H29NO3/c1-2-21-14-8-13-18(15-21)24-19(22)20(23,1 ...
Download InChI
Standard InChI Key OAWRXBDGRIPUMA-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL126644

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
331.5 331.2147 3.74 6 49.77 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.19 7.99 3.05 2.36 1 24 0.81

Structural Alerts

There are 1 structural alerts for CHEMBL126644. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OAWRXBDGRIPUMA-UHFFFAOYSA-N
Wikipedia Ditran

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL126644



ACToR 467-68-5
Nikkaji J5.912I
PubChem 10086

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