Details of the Drug

General Information of Drug (ID: DMLWYJB)

• Drug Name: JNK-IN-8
• Synonyms: JNK-IN-8; 1410880-22-6; JNK Inhibitor XVI; 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide; JNK-IN8; GTPL8058; CHEMBL2216824; SCHEMBL14979761; BDBM86633; DTXSID40720937; CHEBI:124918; MolPort-035-395-752; EX-A2206; BCP09744; ZINC89464842; s4901; AKOS030526496; SB19427; CS-0601; NCGC00386243-05; HY-13319; BC600656; Y1469; SW219193-1; W-5897; J-007458; 3-{[(2E)-4-(Dimethylamino)but-2-enoyl]amino}-N-(3-methyl-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 507.6
  Logarithm of the Partition Coefficient (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C29H29N7O2
  IUPAC Name: 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
  Canonical SMILES: CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)NC(=O)/C=C/CN(C)C)NC3=NC=CC(=N3)C4=CN=CC=C4
  InChI: InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
  InChIKey: GJFCSAPFHAXMSF-UXBLZVDNSA-N
• Cross-matching ID:
  PubChem CID: 57340686
  ChEBI ID: CHEBI:124918
  CAS Number: 1410880-22-6
  TTD ID: D0VJ2S

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
JNK2 messenger RNA (JNK2 mRNA)	TT3IVG2	MK09_HUMAN	Inhibitor	[1]
Stress-activated protein kinase JNK1 (JNK1)	TT0K6EO	MK08_HUMAN	Inhibitor	[1]
Stress-activated protein kinase JNK3 (JNK3)	TT056SO	MK10_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cell division cycle and apoptosis regulator protein 1 (CCAR1)	OTUXLQZZ	CCAR1_HUMAN	Gene/Protein Processing	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Stress-activated protein kinase JNK1 (JNK1)	DTT	MAPK8	1.48E-07	1.2	2.27

References

• [1] Discovery of potent and selective covalent inhibitors of JNK. Chem Biol. 2012 Jan 27;19(1):140-54.
• [2] A H2AX?CARP-1 Interaction Regulates Apoptosis Signaling Following DNA Damage. Cancers (Basel). 2019 Feb 14;11(2):221. doi: 10.3390/cancers11020221.