Details of the Drug

General Information of Drug (ID: DM8W31H)

Drug Name
LG-1550
Synonyms ALRT-1550; ALRT-550; LGD-1550; Pre-Registered; (2E,4E,6E)-7-(3,5-Di-tert-butylphenyl)-3-methylocta-2,4,6-trienoic acid
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 340.5
Logarithm of the Partition Coefficient (xlogp) 7.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C23H32O2
IUPAC Name
(2E,4E,6E)-7-(3,5-ditert-butylphenyl)-3-methylocta-2,4,6-trienoic acid
Canonical SMILES
C/C(=C\\C(=O)O)/C=C/C=C(\\C)/C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+
InChIKey
JMPZTWDLOGTBPM-OUQSKUGOSA-N
Cross-matching ID
PubChem CID
5287705
CAS Number
178600-20-9
UNII
H62AOA2IYF
DrugBank ID
DB05785
TTD ID
D08GRF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Retinoic acid receptor (RAR) TTOD7B3 NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2740).
2 US patent application no. 2005,0014,729, Method for the treatment or prevention of dermatological disorders with a cyclooxygenase-2 inhibitor alone and in combination with a dermatological treatment agent and compositions therewith.