Details of the Drug

General Information of Drug (ID: DMTPGQ3)

• Drug Name: MS1943
• Synonyms: 2225938-17-8; SCHEMBL21271666; EX-A3962; s8918; HY-133129; CS-0112146; 6-(6-(4-(2-(2-((3r,5r,7r)-adamantan-1-yl)acetamido)ethyl)piperazin-1-yl)pyridin-3-yl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-1H-indazole-4-carboxamide; 6-(6-(4-(2-(2-(Adamantan-1-yl)acetamido)ethyl)piperazin-1-yl)pyridin-3-yl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-1H-indazole-4-carboxamide

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 718.9
  Logarithm of the Partition Coefficient (xlogp); 5.7
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C42H54N8O3
  IUPAC Name: 6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]pyridin-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide
  Canonical SMILES: CC1=CC(=C(C(=O)N1)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CN=C(C=C4)N5CCN(CC5)CCNC(=O)CC67CC8CC(C6)CC(C8)C7)C(C)C)C
  InChI: InChI=1S/C42H54N8O3/c1-26(2)50-37-18-33(17-34(36(37)25-46-50)40(52)45-24-35-27(3)13-28(4)47-41(35)53)32-5-6-38(44-23-32)49-11-9-48(10-12-49)8-7-43-39(51)22-42-19-29-14-30(20-42)16-31(15-29)21-42/h5-6,13,17-18,23,25-26,29-31H,7-12,14-16,19-22,24H2,1-4H3,(H,43,51)(H,45,52)(H,47,53)
  InChIKey: WQIQJFXBAJJKNT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 139211327
  TTD ID: D65IMT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Enhancer of zeste homolog 2 (EZH2)	TT9MZCQ	EZH2_HUMAN	Degrader	[1]

References

• [1] Epigenetics and beyond: targeting writers of protein lysine methylation to treat disease. Nat Rev Drug Discov. 2021 Apr;20(4):265-286.