General Information of Drug (ID: DMXUETW)

Drug Name
KMI-596
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 695.8
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C34H45N7O9
IUPAC Name
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-oxo-4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)NC2=CC=CC(=C2)C3=NOC(=O)N3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C34H45N7O9/c1-18(2)15-25(38-32(47)27(19(3)4)39-30(45)23(35)13-14-26(42)43)31(46)37-24(16-20-9-6-5-7-10-20)28(44)33(48)36-22-12-8-11-21(17-22)29-40-34(49)50-41-29/h5-12,17-19,23-25,27-28,44H,13-16,35H2,1-4H3,(H,36,48)(H,37,46)(H,38,47)(H,39,45)(H,42,43)(H,40,41,49)/t23-,24-,25-,27-,28+/m0/s1
InChIKey
WXPDDAQNFBWSRN-WZFFGLSISA-N
Cross-matching ID
PubChem CID
136106170
TTD ID
D0PR9E

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 of pentapeptidic BACE1 inhibitors with carboxylic acid bioisosteres at P1' and P4 positions. Bioorg Med Chem. 2010 May 1;18(9):3175-86.