Details of the Drug

General Information of Drug (ID: DM6J5KY)

• Drug Name: PMID8410973C3
• Synonyms: GTPL8634; BDBM50008139; 137302-35-3

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 754.9
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 19
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C35H52F2N6O8S
  IUPAC Name: (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxopentanamide
  Canonical SMILES: C=CC[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)C(C(=O)NCCN2CCOCC2)(F)F)NC(=O)[C@H](CC3=CC=CC=C3)NS(=O)(=O)N4CCOCC4
  InChI: InChI=1S/C35H52F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-30,41H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-/m0/s1
  InChIKey: MQDDTALXSBQTQP-DTXPUJKBSA-N
• Cross-matching ID:
  PubChem CID: 10078814
  TTD ID: D0P6RT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cathepsin D (CTSD)	TTPT2QI	CATD_HUMAN	Inhibitor	[1]
Cathepsin E (CTSE)	TTLXC4Q	CATE_HUMAN	Inhibitor	[1]
Pepsinogen-5 (PGA5)	TTKZ864	PEPA5_HUMAN	Inhibitor	[1]
Progastricsin pepsinogen C (PGC)	TT7K6AD	PEPC_HUMAN	Inhibitor	[1]

References

• [1] Specificity in the binding of inhibitors to the active site of human/primate aspartic proteinases: analysis of P2-P1-P1'-P2' variation. J Med Chem. 1993 Sep 3;36(18):2614-20.