Details of the Drug

General Information of Drug (ID: DMNXBTD)

• Drug Name: CEP-6331
• Synonyms: 2-Isopropoxy-12-(2-hydroxyethyl)-13,14-dihydronaphthol[2,1-a]pyrrolo[3,4-c]carbazole-5-one; CEP-6331; CHEMBL460990; BDBM24949; MolPort-027-637-287; ZINC33970297; 5-oxo dihydronaphthylcarbazole analogue, 16; X7365

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); 426.5
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C27H26N2O3
  IUPAC Name: 3-(2-hydroxyethyl)-20-propan-2-yloxy-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: CC(C)OC1=CC2=C(C=C1)C3=C(CC2)C4=C(C5=C3C(=O)NC5)C6=CC=CC=C6N4CCO
  InChI: InChI=1S/C27H26N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13,15,30H,7,9,11-12,14H2,1-2H3,(H,28,31)
  InChIKey: HSWWFIPPMAFLPH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9823787
  ChEBI ID: CHEMBL460990
  TTD ID: D07IHM
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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]
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 3 (FLT-4)	TTDCBX5	VGFR3_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
Tropomyosin-related kinase A (TrkA)	DTT	NTRK1	8.72E-01	-0.04	-0.22
Vascular endothelial growth factor receptor 3 (FLT-4)	DTT	FLT4	6.00E-01	-0.04	-0.23

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.