Details of the Drug

General Information of Drug (ID: DMIOTHG)

• Drug Name: Thieno analogue of kenpaullone
• Synonyms: Thieno analogue of kenpaullone; Paullone Analogue 71; CHEMBL323657; SCHEMBL5688610; BDBM7336; NSC 703058; 8-Bromo-6,11-dihydro-thieno[3 ,2 :2,3]azepino[4,5-b]indol-5(4H)-one; 9-Bromo-5,4-(epithioetheno)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2-one

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); 333.2
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C14H9BrN2OS
  IUPAC Name: 13-bromo-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one
  Canonical SMILES: C1C2=C(C3=C(C=CS3)NC1=O)NC4=C2C=C(C=C4)Br
  InChI: InChI=1S/C14H9BrN2OS/c15-7-1-2-10-8(5-7)9-6-12(18)16-11-3-4-19-14(11)13(9)17-10/h1-5,17H,6H2,(H,16,18)
  InChIKey: XLKHCIUFNPNLIE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 6538761
  TTD ID: D0TF9P

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 1 (CDK1)	TTH6V3D	CDK1_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 5 (CDK5)	TTL4Q97	CDK5_HUMAN	Inhibitor	[1]
G2/mitotic-specific cyclin B1 (CCNB1)	TT9P6OW	CCNB1_HUMAN	Inhibitor	[1]
Glycogen synthase kinase-3 beta (GSK-3B)	TTRSMW9	GSK3B_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
Glycogen synthase kinase-3 beta (GSK-3B)	DTT	GSK3B	1.26E-01	-0.23	-0.77

References

• [1] 1-Azakenpaullone is a selective inhibitor of glycogen synthase kinase-3 beta. Bioorg Med Chem Lett. 2004 Jan 19;14(2):413-6.