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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL218650
CHEMBL218650
Compound Name DELAMANID
ChEMBL Synonyms OPC-67683 | DELTYBA | DELAMANID
Max Phase 4 (Approved)
Trade Names DELTYBA
Molecular Formula C25H25F3N4O6

Additional synonyms for CHEMBL218650 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]1(COc2ccc(cc2)N3CCC(CC3)Oc4ccc(OC(F)(F)F)cc4)Cn5cc(nc5O ...
Download SMILES
Standard InChI InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38 ...
Download InChI
Standard InChI Key XDAOLTSRNUSPPH-XMMPIXPASA-N

Sources

  • British National Formulary
  • MMV Pathogen Box
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL218650

Molecule Features

CHEMBL218650 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Mycobacterium tuberculosis H37Rv inhibitor Mycobacterium tuberculosis H37Rv Other PMC PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Tuberculosis, PulmonaryD014397EFO:1000049pulmonary tuberculosis2ClinicalTrials
TuberculosisD014376Orphanet:3389Tuberculosis3ClinicalTrials

Clinical Data

ClinicalTrials.gov DELAMANID
The Cochrane Collaboration DELAMANID

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
534.5 534.1726 4.97 8 101.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 0 1 10 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.99 5.53 5.53 3 38 0.3

Structural Alerts

There are 5 structural alerts for CHEMBL218650. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J04 - ANTIMYCOBACTERIALS
J04A - DRUGS FOR TREATMENT OF TUBERCULOSIS
J04AK - Other drugs for treatment of tuberculosis
J04AK06 - delamanid

ChemSpider ChemSpider:XDAOLTSRNUSPPH-XMMPIXPASA-N
Wikipedia Delamanid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL218650



ChEBI 134742
DrugBank DB11637
DrugCentral 4819
EPA CompTox Dashboard DTXSID60218326
FDA SRS 8OOT6M1PC7
IBM Patent System C8064A2D153B01FCC05D1BF3E6A1E961
MolPort MolPort-039-136-925
PubChem 6480466
PubChem: Drugs of the Future 92309413
PubChem: Thomson Pharma 15334357
SureChEMBL SCHEMBL57791
ZINC ZINC000043100810

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