Details of the Drug

General Information of Drug (ID: DMFDAY7)

Drug Name

LY3214996

Synonyms

JNPRPMBJODOFEC-UHFFFAOYSA-N; 1951483-29-6; GTPL9975; SCHEMBL17837273; MolPort-046-033-624; EX-A2560; BCP19982; CS-6974; HY-101494; LY 3214996; 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one; 6,6-dimethyl-2-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-5-(2-morpholinoethyl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-4-one

Indication

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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

453.6

Topological Polar Surface Area (xlogp)

1.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C22H27N7O2S
IUPAC Name: 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
Canonical SMILES: CC1(C2=C(C=C(S2)C3=NC(=NC=C3)NC4=CC=NN4C)C(=O)N1CCN5CCOCC5)C
InChI: InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26)
InChIKey: JNPRPMBJODOFEC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 121408882
CAS Number: 1951483-29-6
TTD ID: D0TN3Q

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Extracellular signal-regulated kinase 2 (ERK2)	TT4TQBX	MK01_HUMAN	Inhibitor	[1]

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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
Extracellular signal-regulated kinase 2 (ERK2)	DTT	MAPK1	6.78E-05	1.12	2.73

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	DOI: 10.1158/1538-7445.AM2015-4693
3	Clinical pipeline report, company report or official report of HaiHe Biopharma.
4	Clinical pipeline report, company report or official report of Astex Pharmaceuticals.
5	WO patent application no. 2013,1850,32, Nanotherapeutics for drug targeting.
6	ERK Mutations Confer Resistance to Mitogen-Activated Protein Kinase Pathway Inhibitors
7	National Cancer Institute Drug Dictionary (drug name JSI1187).
8	Selective glycogen synthase kinase 3 inhibitors potentiate insulin activation of glucose transport and utilization in vitro and in vivo. Diabetes. 2003 Mar;52(3):588-95.
9	Corchorusin-D directed apoptosis of K562 cells occurs through activation of mitochondrial and death receptor pathways and suppression of AKT/PKB pathway. Cell Physiol Biochem. 2012;30(4):915-26.
10	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
11	Specificity and mechanism of action of some commonly used protein kinase inhibitors. Biochem J. 2000 Oct 1;351(Pt 1):95-105.