Details of the Drug

General Information of Drug (ID: DMZC90M)

• Drug Name: PD98059
• Synonyms: 167869-21-8; PD 98059; 2-(2-amino-3-methoxyphenyl)-4H-chromen-4-one; PD-98059; PD 98,059; 2-(2-amino-3-methoxyphenyl)chromen-4-one; 2-(2-Amino-3-methoxyphenyl)-4H-1-benzopyran-4-one; 2'-AMINO-3'-METHOXYFLAVONE; PD-098059; 4H-1-Benzopyran-4-one, 2-(2-Amino-3-methoxyphenyl)-; UNII-SJE1IO5E3I; SJE1IO5E3I; CHEMBL35482; C16H13NO3; CHEBI:77954; MFCD00671789; 2-(2-Amino-3-methoxy-phenyl)-chromen-4-one; SR-01000076097; PD 098059; 2-(2-Amino-3-methoxyphenyl)-chromen-4-one; NSC 679829; Tocris-1213; PD098059; Lopac-P-215; BiomolKI_000001; 2-(2-amino-3-methoxy-phenyl)chromen-4-one; BiomolKI2_000011; PD 98,059, solid; Lopac0_001028; BMK1-B1; BSPBio_000996; KBioGR_000336; KBioSS_000336; 2-(2'-amino-3'-methoxyphenyl)oxanaphthalen-4-one; cc-461; MLS006010134; SCHEMBL157826; 4H-1-Benzopyran-4-one,2-(2-amino-3-methoxyphenyl)-; GTPL5241; QCR-14; 2''-amino-3''-methoxyflavone; BCBcMAP01_000049; KBio2_000336; KBio2_002904; KBio2_005472; KBio3_000671; KBio3_000672; AOB2598; DTXSID40168416; BCPP000123; Bio1_000475; Bio1_000964; Bio1_001453; Bio2_000338; Bio2_000818; HMS1362B17; HMS1792B17; HMS1990B17; HMS3229M08; HMS3263M17; HMS3267D03; HMS3403B17; HMS3412O09; HMS3649N14; HMS3654I16; HMS3676O09; BCP02423; EX-A2127; ZINC1420826; Tox21_501028; ABP000927; BDBM50108771; NSC679828; s1177; AKOS015995212; BCP9001060; CCG-100605; CS-0169; LP01028; NSC 679828; NSC-679828; SB16629; SDCCGSBI-0051000.P003; IDI1_002093; SMP2_000052; NCGC00015790-01; NCGC00015790-02; NCGC00015790-03; NCGC00015790-04; NCGC00015790-05; NCGC00015790-06; NCGC00015790-07; NCGC00015790-08; NCGC00025045-01; NCGC00025045-02; NCGC00025045-03; NCGC00025045-04; NCGC00025045-05; NCGC00179347-01; NCGC00261713-01; AC-28412; AK-60664; AS-19374; HY-12028; NCI60_028554; SMR001456459; AB0033706; EU-0101028; FT-0716482; P-215; PD-98059/PD98059/; SW218254-2; X7398; EC-000.2425; A25454; P-4313; PD 98059 & Z-100; InSolution PD 98059 - CAS 167869-21-8; J-505513; SR-01000076097-1; SR-01000076097-3; SR-01000076097-6; 2-(2-amino-3-methoxyphenyl)-4-oxo-4H-[1]benzopyran; BRD-K62810658-001-05-6; BRD-K62810658-001-06-4; Q27088281; 2-(2-Amino-3-methoxy-phenyl)-chromen-4-one(PD98059); PD 98059 - CAS 167869-21-8; 4H-1-Benzopyran-4-one, 2-(2-amino-3-methoxyphenyl)- & Z-100

Indication

Disease Entry	ICD 11	Status	REF
Cardiac arrest	MC82	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 267.28
  Topological Polar Surface Area (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C16H13NO3
  IUPAC Name: 2-(2-amino-3-methoxyphenyl)chromen-4-one
  Canonical SMILES: COC1=CC=CC(=C1N)C2=CC(=O)C3=CC=CC=C3O2
  InChI: InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
  InChIKey: QFWCYNPOPKQOKV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 4713
  ChEBI ID: CHEBI:77954
  CAS Number: 167869-21-8
  TTD ID: D9ILC1

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ERK activator kinase 1 (MEK1)	TTIDAPM	MP2K1_HUMAN	Inhibitor	[2]
ERK activator kinase 2 (MEK2)	TTTW2NY	MP2K2_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Cardiac arrest
• ICD Disease Classification: MC82

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
ERK activator kinase 2 (MEK2)	DTT	MAP2K2	2.46E-03	-0.71	-2.42
ERK activator kinase 1 (MEK1)	DTT	MAP2K1	6.84E-01	0.03	0.2

References

• [1] PD98059 protects the brain against mitochondrial-mediated apoptosis and autophagy in a cardiac arrest rat model. Life Sci. 2019 Sep 1;232:116618.
• [2] The MEK1 inhibitor PD98059 sensitizes C8161 melanoma cells to cisplatin-induced apoptosis. Melanoma Res. 2001 Feb;11(1):11-9.
• [3] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [4] Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.
• [5] MEK inhibitors in oncology: a patent review (2015-Present).Expert Opin Ther Pat. 2017 Aug;27(8):887-906.
• [6] Clinical pipeline report, company report or official report of MedKoo Biosciences.
• [7] Optimization of protein kinase CK2 inhibitors derived from 4,5,6,7-tetrabromobenzimidazole. J Med Chem. 2004 Dec 2;47(25):6239-47.
• [8] Aldisine alkaloids from the Philippine sponge Stylissa massa are potent inhibitors of mitogen-activated protein kinase kinase-1 (MEK-1). J Med Chem. 2002 Jan 17;45(2):529-32.
• [9] Reversine increases the plasticity of lineage-committed mammalian cells. Proc Natl Acad Sci U S A. 2007 Jun 19;104(25):10482-7.
• [10] Discovery of 3-hydroxy-4-carboxyalkylamidino-5-arylamino-isothiazoles as potent MEK1 inhibitors. Bioorg Med Chem Lett. 2006 Aug 1;16(15):3975-80.