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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL383824
CHEMBL383824
Compound Name ALVESPIMYCIN
ChEMBL Synonyms BMS-826476 | ALVESPIMYCIN HYDROCHLORIDE | ALVESPIMYCIN
Max Phase 1
Trade Names
Molecular Formula C32H48N4O8

Additional synonyms for CHEMBL383824 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(=C\C=C/[C@ ...
Download SMILES
Standard InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17- ...
Download InChI
Standard InChI Key KUFRQPKVAWMTJO-LMZWQJSESA-N

Sources

  • Gene Expression Atlas Compounds
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL383824

Molecule Features

CHEMBL383824 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ALVESPIMYCIN
The Cochrane Collaboration ALVESPIMYCIN

Metabolites for CHEMBL383824

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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
616.8 616.3472 2.05 8 169.52 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 4 1 12 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.48 9.02 3.12 1.62 0 44 0.23

Structural Alerts

There are 10 structural alerts for CHEMBL383824. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KUFRQPKVAWMTJO-LMZWQJSESA-N
Wikipedia 17-Dimethylaminoethylamino-17-demethoxygeldanamycin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL383824



Atlas 17-(dimethylaminoethylamino)-17-demethoxygeldanamycin
BindingDB 50005781
Brenda 169888 88140
ChEBI 65324
DrugBank DB12442
eMolecules 1935664
FDA SRS 001L2FE0M3
LINCS LSM-43241
MolPort MolPort-006-666-027
PDBe KOS
PubChem 5288674
PubChem: Thomson Pharma 14936452 14789651
SureChEMBL SCHEMBL5449716
ZINC ZINC000100030312

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