Details of the Drug

General Information of Drug (ID: DM0KJDY)

Drug Name

LY2801653

Synonyms

Merestinib; LY2801653; 1206799-15-6; LY-2801653; UNII-5OGS5K699E; N-(3-fluoro-4-((1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl)oxy)phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide; 5OGS5K699E; N-(3-Fluoro-4-{[1-Methyl-6-(1h-Pyrazol-4-Yl)-1h-Indazol-5-Yl]oxy}phenyl)-1-(4-Fluorophenyl)-6-Methyl-2-Oxo-1,2-Dihydropyridine-3-Carboxamide; C30H22F2N6O3; Merestinib [USAN]; SCHEMBL679002; LY2801653 (Merestinib); GTPL9841; CHEMBL3545307; QCR-139; DTXSID20659635; SYN1222; QHADVLVFMKEIIP-UHFFFAOYSA-N

Indication

Disease Entry	ICD 11	Status	REF
Biliary tract cancer	2C17	Phase 2	[1]
Solid tumour/cancer	2A00-2F9Z	Phase 2	[2]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

552.5

Topological Polar Surface Area (xlogp)

4.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C30H22F2N6O3
IUPAC Name: N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
Canonical SMILES: CC1=CC=C(C(=O)N1C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C(C=C5C(=C4)C=NN5C)C6=CNN=C6)F
InChI: InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)
InChIKey: QHADVLVFMKEIIP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44603533
CAS Number: 1206799-15-6
DrugBank ID: DB12381
TTD ID: D06EGV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Protein kinase (PK)	TTU8W4S	NOUNIPROTAC	Inhibitor	[1]
Proto-oncogene c-Met (MET)	TTNDSF4	MET_HUMAN	Modulator	[3], [4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Biliary tract cancer

ICD Disease Classification

2C17

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Proto-oncogene c-Met (MET)	DTT	MET	1.08E-03	-0.24	-0.4

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	ClinicalTrials.gov (NCT01285037) A Study of LY2801653 in Advanced Cancer. U.S. National Institutes of Health.
3	Clinical pipeline report, company report or official report of Eli Lilly.
4	LY2801653 is an orally bioavailable multi-kinase inhibitor with potent activity against MET, MST1R, and other oncoproteins, and displays anti-tumor activities in mouse xenograft models. Invest New Drugs. 2013 Aug;31(4):833-44.
5	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
6	Clinical pipeline report, company report or official report of Exelixis (2011).
7	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
8	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2021
9	Antitumor Activity of Amivantamab (JNJ-61186372), an EGFR-MET Bispecific Antibody, in Diverse Models of EGFR Exon 20 Insertion-Driven NSCLC. Cancer Discov. 2020 Aug;10(8):1194-1209.
10	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. (Target id: 1815).
11	Beperminogene perplasmid for the treatment of critical limb ischemia. Expert Rev Cardiovasc Ther. 2014 Oct;12(10):1145-56.
12	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: 7948).
13	Investigational p38 inhibitors for the treatment of chronic obstructive pulmonary disease. Expert Opin Investig Drugs. 2015 Mar;24(3):383-92.
14	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
15	Design, synthesis and biological characterization of selective LIMK inhibitors. Bioorg Med Chem Lett. 2015 Sep 15;25(18):4005-10.
16	Direct determination of creatine kinase equilibrium constants with creatine or cyclocreatine substrate. Biochim Biophys Acta. 1989 Oct 19;998(3):317-20.