Details of the Drug

General Information of Drug (ID: DMV43GY)

• Drug Name: CEP-5104
• Synonyms: C25H22N2O3; 2-Methoxy-12-(2-hydroxyethyl)-13,14-dihydronaphthol[2,1-a]pyrrolo[3,4-c]carbazole-5-one; CEP-5104; CHEMBL460989; SCHEMBL3264941; BDBM24947; ZINC40861910; 5-oxo dihydronaphthylcarbazole analogue, 14; X7364

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 398.5
  Logarithm of the Partition Coefficient (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C25H22N2O3
  IUPAC Name: 3-(2-hydroxyethyl)-20-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one
  Canonical SMILES: COC1=CC2=C(C=C1)C3=C(CC2)C4=C(C5=C3C(=O)NC5)C6=CC=CC=C6N4CCO
  InChI: InChI=1S/C25H22N2O3/c1-30-15-7-9-16-14(12-15)6-8-18-21(16)23-19(13-26-25(23)29)22-17-4-2-3-5-20(17)27(10-11-28)24(18)22/h2-5,7,9,12,28H,6,8,10-11,13H2,1H3,(H,26,29)
  InChIKey: QMLALHXGVBGFIC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 23378546
  TTD ID: D09QBA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fyn tyrosine protein kinase (FYN)	TT2B9KF	FYN_HUMAN	Inhibitor	[1]
LCK tyrosine protein kinase (LCK)	TT860QF	LCK_HUMAN	Inhibitor	[1]
Mixed lineage kinase 1 (MAP3K9)	TTUNSIX	M3K9_HUMAN	Inhibitor	[1]
Mixed lineage kinase 2 (MAP3K10)	TT9FN4J	M3K10_HUMAN	Inhibitor	[1]
Mixed lineage kinase 3 (MAP3K11)	TTETX6Q	M3K11_HUMAN	Inhibitor	[1]
Tropomyosin-related kinase A (TrkA)	TTTDVOJ	NTRK1_HUMAN	Inhibitor	[1]
Vascular endothelial growth factor receptor 2 (KDR)	TTUTJGQ	VGFR2_HUMAN	Inhibitor	[1]

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
Vascular endothelial growth factor receptor 2 (KDR)	DTT	KDR	1.98E-01	0.11	0.2
Tropomyosin-related kinase A (TrkA)	DTT	NTRK1	8.72E-01	-0.04	-0.22

References

• [1] Mixed-lineage kinase 1 and mixed-lineage kinase 3 subtype-selective dihydronaphthyl[3,4-a]pyrrolo[3,4-c]carbazole-5-ones: optimization, mixed-linea... J Med Chem. 2008 Sep 25;51(18):5680-9.