Details of the Drug

General Information of Drug (ID: DMXCD69)

• Drug Name: CEP1347
• Synonyms: AC1L31ZX; SCHEMBL1649555; ZINC103589452; DB05403

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Phase 2/3	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 615.8
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C33H33N3O5S2
  IUPAC Name: methyl (15S,16R,18R)-10,23-bis(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate
  Canonical SMILES: CCSCC1=CC2=C(C=C1)N3[C@H]4C[C@@]([C@](O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O
  InChI: InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1
  InChIKey: SCMLRESZJCKCTC-KMYQRJGFSA-N
• Cross-matching ID:
  PubChem CID: 9917013
  CAS Number: 156177-65-0
  UNII: 200HA2LIMK
  DrugBank ID: DB05403
  TTD ID: D03QLG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Mixed lineage kinase 1 (MAP3K9)	TTUNSIX	M3K9_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• ICD Disease Classification: 12 Disease of the respiratory system
• Disease Class: ICD-11: CA23 Asthma
• The Studied Tissue: Nasal and bronchial airway
• The Studied Disease: Asthma [ICD-11:CA23]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Mixed lineage kinase 1 (MAP3K9)	DTT	MAP3K9	9.49E-06	0.48	0.76

References

• [1] Targeting the JNK signaling pathway for stroke and Parkinson's diseases therapy. Curr Drug Targets CNS Neurol Disord. 2005 Feb;4(1):63-7.
• [2] Pharmacological inhibitors of MAPK pathways. Trends Pharmacol Sci. 2002 Jan;23(1):40-5.