Details of the Drug

General Information of Drug (ID: DMC6PKJ)

• Drug Name: CYC140
• Synonyms: Telparevir; Telaprevir - VX-950; SCHEMBL6468440; CS-M3592; ZINC164377440; (1S,3aR,6aS)-2-((R)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide; (3S,3aS,6aR)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide; Cyclopenta[c]pyrrole-1-carboxamide, (2S)-2-cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylamino)-2-oxoacetyl]butyl]octahydro-, (1S,3aR,6aS)-

Indication

Disease Entry	ICD 11	Status	REF
Acute myeloid leukaemia	2A60	Phase 1	[1]
Myelodysplastic syndrome	2A37	Phase 1	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 679.8
  Logarithm of the Partition Coefficient (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C36H53N7O6
  IUPAC Name: (3S,3aS,6aR)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
  Canonical SMILES: CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5
  InChI: InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30-/m0/s1
  InChIKey: BBAWEDCPNXPBQM-YQYHUCGXSA-N
• Cross-matching ID:
  PubChem CID: 57336523
  TTD ID: DK26FL
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Polo-like kinase 1 (PLK1)	TTIYVQP	PLK1_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Acute myeloid leukaemia
• ICD Disease Classification: 2A60

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Polo-like kinase 1 (PLK1)	DTT	PLK1	4.16E-07	-0.38	-0.72

References

• [1] ClinicalTrials.gov (NCT03884829) A Phase I Study of CYC140, a PLK-1 Inhibitor, in Advanced Leukemias or MDS. U.S. National Institutes of Health.
• [2] Clinical pipeline report, company report or official report of Cyclacel Pharmaceuticals.