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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104164
CHEMBL2104164
Compound Name CAROXAZONE
ChEMBL Synonyms F.I. 6654 | CAROXAZONE
Max Phase 0
Trade Names
Molecular Formula C10H10N2O3

Additional synonyms for CHEMBL2104164 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)CN1Cc2ccccc2OC1=O
Standard InChI InChI=1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)1 ...
Download InChI
Standard InChI Key KYCBWEZLKCTALM-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104164

Molecule Features

CHEMBL2104164 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CAROXAZONE
The Cochrane Collaboration CAROXAZONE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104164. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5366 Poly [ADP-ribose] polymerase 2 Homo sapiens 0.316

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
206.2 206.0691 0.49 2 72.63 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.12 1.12 1 15 0.76

Structural Alerts

There are no structural alerts for CHEMBL2104164

Compound Cross References

ChemSpider ChemSpider:KYCBWEZLKCTALM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104164



ACToR 18464-39-6
ChEBI 134867
ChemicalBook CB3937510
DrugBank DB09254
DrugCentral 3704
EPA CompTox Dashboard DTXSID10171598
FDA SRS 807N226MNL
IBM Patent System 25ED8AA7BAEB9381F3DA6193D00890A0
Nikkaji J10.998C
PubChem 29083
PubChem: Thomson Pharma 14773203
SureChEMBL SCHEMBL49746 SCHEMBL20211417
ZINC ZINC000000001095

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