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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL441765
CHEMBL441765
Compound Name U-50488
ChEMBL Synonyms (+)-TRANS-(1R,2R)-U-50488 HYDROCHLORIDE | U-50488 | U-50488H | NCG-C00094496-01 | NCG-C00093883-01
Max Phase 0
Trade Names
Molecular Formula C19H26Cl2N2O

Additional synonyms for CHEMBL441765 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3
Standard InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-1 ...
Download InChI
Standard InChI Key VQLPLYSROCPWFF-QZTJIDSGSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL441765

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
369.3 368.1422 4.64 4 23.55 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.21 4.14 2.48 1 24 0.77

Structural Alerts

There are no structural alerts for CHEMBL441765

Compound Cross References

ChemSpider ChemSpider:VQLPLYSROCPWFF-QZTJIDSGSA-N
PubChem SID: 11111942 SID: 11111943 SID: 26756547
Wikipedia U-50488

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL441765



BindingDB 50000296
ChEBI 73358
Guide to Pharmacology 1652
IBM Patent System C4A8BC701FEF56AAD99424CA66ABB3F0
Nikkaji J253.144E
PubChem 3036289
PubChem: Thomson Pharma 14901839
SureChEMBL SCHEMBL332193
ZINC ZINC000000643032

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