Details of the Drug

General Information of Drug (ID: DMUMHXT)

• Drug Name: CYC116
• Synonyms: 693228-63-6; CYC-116; CYC116; CHEMBL482967; Kinome_636; 4-methyl-5-(2-(4-morpholinophenylamino)pyrimidin-4-yl)thiazol-2-amine; 4-Methyl-5-(2-((4-morpholinophenyl)amino)-pyrimidin-4-yl)thiazol-2-amine; 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine; 4-methyl-5-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)thiazol-2-amine; 2uue; CYC 116; GPSZYOIFQZPWEJ-UHFFFAOYSA-N; 2c5t; AC1O4WKE; MLS006011244; SCHEMBL2074998; SYN1034; EX-A753; CYC-116/CYC116; MolPort-009-679-476; HMS3244O12; HMS3244P11; BCPP000273

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]

• Therapeutic Class: Anticancer Agents
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 368.5
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C18H20N6OS
  IUPAC Name: 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
  Canonical SMILES: CC1=C(SC(=N1)N)C2=NC(=NC=C2)NC3=CC=C(C=C3)N4CCOCC4
  InChI: InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)
  InChIKey: GPSZYOIFQZPWEJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 6420138
  ChEBI ID: CHEMBL482967
  DrugBank ID: DB05198
  TTD ID: D0CY1B
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aurora kinase A (AURKA)	TTPS3C0	AURKA_HUMAN	Inhibitor	[2]
Aurora kinase B (AURKB)	TT5LS6T	AURKB_HUMAN	Inhibitor	[2]
Vascular endothelial growth factor receptor 2 (KDR)	TTUTJGQ	VGFR2_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Solid tumour/cancer
• ICD Disease Classification: 2A00-2F9Z

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

References

• [1] ClinicalTrials.gov (NCT00560716) A Phase I Pharmacologic Study of CYC116, an Oral Aurora Kinase Inhibitor, in Patients With Advanced Solid Tumors. U.S. National Institutes of Health.
• [2] Clinical pipeline report, company report or official report of Cyclacel.