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
Structure
3D MOL 2D MOL
#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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.