Details of the Drug

General Information of Drug (ID: DMEFHQI)

Drug Name
Z-LEHD-fmk
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): 3 Molecular Weight (mw) 690.7
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 23
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C32H43FN6O10
IUPAC Name
methyl (4S)-5-[[(2S)-1-[[(3S)-5-fluoro-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
Canonical SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H43FN6O10/c1-19(2)12-24(39-32(46)49-17-20-8-6-5-7-9-20)30(44)36-22(10-11-27(41)47-3)29(43)38-25(13-21-16-34-18-35-21)31(45)37-23(26(40)15-33)14-28(42)48-4/h5-9,16,18-19,22-25H,10-15,17H2,1-4H3,(H,34,35)(H,36,44)(H,37,45)(H,38,43)(H,39,46)/t22-,23-,24-,25-/m0/s1
InChIKey
YXRKBEPGVHOXSV-QORCZRPOSA-N
Cross-matching ID
PubChem CID
10032582
CAS Number
210345-04-3
TTD ID
D08BFI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Caspase-9 (CASP9) TTB6T7O CASP9_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5298).
2 The expression of Smac and XIAP in rat hippocampus following limbic seizure induced by kainic acid injection into amygdaloid nucleus. Sheng Li Xue Bao. 2004 Apr 25;56(2):172-7.
3 Elucidation of apoptosis induced by serum deprivation in cultured conjunctival epithelial cells. Br J Ophthalmol. 2006 Jun;90(6):760-4. doi: 10.1136/bjo.2005.088203. Epub 2006 Mar 10.