Details of the Drug

General Information of Drug (ID: DM3BHN1)

Drug Name
Etomoxir
Synonyms
ETOMOXIR; 82258-36-4; rac- Etomoxir; Etomoxirum [Latin]; Ethyl 2-(6-(4-chlorophenoxy)hexyl)oxirane-2-carboxylate; BRN 4496620; Oxiranecarboxylic acid, 2-(6-(4-chlorophenoxy)hexyl)-, ethyl ester; B 807-54; Ethyl 2-(6-(4-chlorophenoxy)hexyl)oxiranecarboxylate; Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, ethyl ester- [CAS]; Etomoxirum; etomoxir[inn]; SMR000449321; Rac-Etomoxir Ethyl Ester; C17H23ClO4; ethyl 2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate; etoxomir; AC1L3XCY; MLS001424024; MLS000758228; SCHEMBL681359
Indication
Disease Entry ICD 11 Status REF
Heart failure BD10-BD13 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 326.8
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H23ClO4
IUPAC Name
ethyl (2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate
Canonical SMILES
CCOC(=O)[C@]1(CO1)CCCCCCOC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H23ClO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3/t17-/m1/s1
InChIKey
DZLOHEOHWICNIL-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
9840324
ChEBI ID
CHEMBL2051959
CAS Number
124083-20-1
TTD ID
D00UEQ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carnitine O-palmitoyltransferase I (CPT1B) TTDL0NY CPT1B_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Etomoxir, a carnitine palmitoyltransferase I inhibitor, protects hearts from fatty acid-induced ischemic injury independent of changes in long chain acylcarnitine. Circ Res. 1988 Dec;63(6):1036-43.