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]
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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
CAS Number: 1258595-14-0
TTD ID: DU2G0C

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.