Details of the Drug

General Information of Drug (ID: DMYK52O)

Drug Name
LHC165
Synonyms
LHC-165; 1258595-14-0; 3-[5-amino-2-[2-[4-[2-(3,3-difluoro-3-phosphonopropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid; UNII-RD02U4QLM1; RD02U4QLM1; SCHEMBL174281; US9597326, Compound 20; BDBM301804; NSC819211; s8838; NSC-819211; HY-111786; CS-0091872; 3-(5-amino-2-(4-(2-(3,3-difluoro-3-phosphonopropoxy)ethoxy)-2-methylphenethyl)benzo[f][1,7]naphthyridin-8-yl)propanoic acid; Benzo(F)(1,7)naphthyridine-8-propanoic acid, 5-amino-2-(2-(4-(2-(3,3-difluoro-3-phosphonopropoxy)ethoxy)-2-methylphenyl)ethyl)-
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 603.5
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C29H32F2N3O7P
IUPAC Name
3-[5-amino-2-[2-[4-[2-(3,3-difluoro-3-phosphonopropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid
Canonical SMILES
CC1=C(C=CC(=C1)OCCOCCC(F)(F)P(=O)(O)O)CCC2=CC3=C4C=CC(=CC4=NC(=C3N=C2)N)CCC(=O)O
InChI
InChI=1S/C29H32F2N3O7P/c1-18-14-22(41-13-12-40-11-10-29(30,31)42(37,38)39)7-6-21(18)5-2-20-15-24-23-8-3-19(4-9-26(35)36)16-25(23)34-28(32)27(24)33-17-20/h3,6-8,14-17H,2,4-5,9-13H2,1H3,(H2,32,34)(H,35,36)(H2,37,38,39)
InChIKey
SDLWKRZBLTZSEL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49838259
ChEBI ID
CHEMBL6027253
CAS Number
1258595-14-0
TTD ID
DU2G0C
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Toll-like receptor 7 (TLR7) TTRJ1K4 TLR7_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Toll-like receptor 7 (TLR7) DTT TLR7 3.32E-25 0.44 0.88
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT03301896) Study of the Safety and Efficacy of LHC165 Single Agent and in Combination With PDR001 in Patients With Advanced Malignancies. U.S. National Institutes of Health.
2 Agonist and antagonist ligands of toll-like receptors 7 and 8: Ingenious tools for therapeutic purposes. Eur J Med Chem. 2020 May 1;193:112238.