Details of the Drug

General Information of Drug (ID: DMX9EA7)

• Drug Name: KMI-538
• Synonyms: KMI-538; CHEMBL395967

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 807.9
  Logarithm of the Partition Coefficient (xlogp); 0
  Rotatable Bond Count (rotbonds); 20
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C39H49N7O10S
  IUPAC Name: 3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R,3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid
  Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CSC1=CC=CC=C1)[C@H](C(=O)NC2=CC=CC(=C2)C(=O)O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CNC(=O)C3=CC(=CC(=C3)N)C(=O)O)N
  InChI: InChI=1S/C39H49N7O10S/c1-20(2)13-29(44-36(51)31(21(3)4)46-34(49)28(41)18-42-33(48)23-14-24(39(55)56)16-25(40)15-23)35(50)45-30(19-57-27-11-6-5-7-12-27)32(47)37(52)43-26-10-8-9-22(17-26)38(53)54/h5-12,14-17,20-21,28-32,47H,13,18-19,40-41H2,1-4H3,(H,42,48)(H,43,52)(H,44,51)(H,45,50)(H,46,49)(H,53,54)(H,55,56)/t28-,29-,30-,31-,32+/m0/s1
  InChIKey: DFWUMZBCWONAOR-QEUNAIBPSA-N
• Cross-matching ID:
  PubChem CID: 16725937
  TTD ID: D00LZS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Beta-secretase (BACE)	TT8JRS7	NOUNIPROTAC	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Beta-secretase (BACE)	DTT	NO-GeName	6.98E-04	1.03	2.84

References

• [1] Design and synthesis of BACE1 inhibitors containing a novel norstatine derivative (2R,3R)-3-amino-2-hydroxy-4-(phenylthio)butyric acid. Bioorg Med Chem Lett. 2007 Mar 15;17(6):1629-33.