Details of the Drug

General Information of Drug (ID: DMXE0F2)

Drug Name
PMID10498202C1
Synonyms 4oc6; GTPL6541; BDBM50080960
Indication
Disease Entry ICD 11 Status REF
Multiple sclerosis 8A40 Clinical trial [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 889.6
Logarithm of the Partition Coefficient (xlogp) 8.1
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C44H40BrCl2N3O8
IUPAC Name
2-bromo-N-[(2S,3S)-4-[2-(2,4-dichlorophenyl)ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide
Canonical SMILES
COC1=C(C=C(C(=C1)C(=O)N[C@@H](CC2=CC(=CC=C2)OC3=CC=CC=C3)[C@H](CN(CCC4=C(C=C(C=C4)Cl)Cl)C(=O)CCN5C(=O)C6=CC=CC=C6C5=O)O)Br)OC
InChI
InChI=1S/C44H40BrCl2N3O8/c1-56-39-24-34(35(45)25-40(39)57-2)42(53)48-37(22-27-9-8-12-31(21-27)58-30-10-4-3-5-11-30)38(51)26-49(19-17-28-15-16-29(46)23-36(28)47)41(52)18-20-50-43(54)32-13-6-7-14-33(32)44(50)55/h3-16,21,23-25,37-38,51H,17-20,22,26H2,1-2H3,(H,48,53)/t37-,38-/m0/s1
InChIKey
DQHKQRXAVNDAFY-UWXQCODUSA-N
Cross-matching ID
PubChem CID
9876120
ChEBI ID
CHEMBL81927
TTD ID
D0FE7H
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and structure activity relationships of novel small molecule cathepsin D inhibitors. Bioorg Med Chem Lett. 1999 Sep 6;9(17):2531-6.