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
TTD ID
D0FE7H

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.