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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL227875
CHEMBL227875
Compound Name PRETOMANID
ChEMBL Synonyms PA-824 | PRETOMANID
Max Phase 3
Trade Names
Molecular Formula C14H12F3N3O5

Additional synonyms for CHEMBL227875 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1cn2C[C@@H](COc2n1)OCc3ccc(OC(F)(F)F)cc3
Standard InChI InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-1 ...
Download InChI
Standard InChI Key ZLHZLMOSPGACSZ-NSHDSACASA-N

Alternate Forms of Compound in ChEMBL


CHEMBL227875

Molecule Features

CHEMBL227875 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication
TUBERCULOSISD014376Orphanet:3389TUBERCULOSIS2

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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
359.3 359.0729 4.3 6 91.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.11 3.11 2 25 0.56

Structural Alerts

There are 4 structural alerts for CHEMBL227875. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZLHZLMOSPGACSZ-NSHDSACASA-N
Wikipedia PA_824

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL227875



ACToR 187235-37-6
BindingDB 50363237
DrugBank DB05154
EPA CompTox Dashboard DTXSID8041163
FDA SRS 2XOI31YC4N
IBM Patent System E618298E6F5A36F16A2B122B0B26D46A
MolPort MolPort-006-170-063
PubChem 456199
PubChem: Drugs of the Future 92309397
PubChem: Thomson Pharma 14754667
Selleck pa-824
SureChEMBL SCHEMBL2983011

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