Details of the Drug

General Information of Drug (ID: DMONZ0Y)

Drug Name
4-hexylphenyl propiolate
Synonyms 4-hexylphenyl propiolate; 4-hexylphenyl prop-2-ynoate; Propiolic acid derivative, 8b; CHEMBL236338; BDBM18854
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 230.3
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H18O2
IUPAC Name
(4-hexylphenyl) prop-2-ynoate
Canonical SMILES
CCCCCCC1=CC=C(C=C1)OC(=O)C#C
InChI
InChI=1S/C15H18O2/c1-3-5-6-7-8-13-9-11-14(12-10-13)17-15(16)4-2/h2,9-12H,3,5-8H2,1H3
InChIKey
IAEVDNHEIHTNJR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23635856
ChEBI ID
CHEMBL236338
TTD ID
D0ZX0Y
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thyroid hormone receptor alpha (THRA) TTTSEPU THA_HUMAN Inhibitor [1]
Thyroid hormone receptor beta (THRB) TTGER3L THB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem. 2007 Nov 1;50(22):5269-80.