Details of the Drug

General Information of Drug (ID: DMEITGU)

Drug Name
PMID8410973C2
Synonyms GTPL6566; BDBM50045284
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) 713.9
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C34H53F2N5O7S
IUPAC Name
(3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-[(2S)-2-methylbutyl]-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]pentanamide
Canonical SMILES
CC[C@H](C)CNC(=O)C([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](CC2=CC=CC=C2)NS(=O)(=O)N3CCOCC3)O)(F)F
InChI
InChI=1S/C34H53F2N5O7S/c1-4-12-27(38-32(44)29(22-26-15-10-7-11-16-26)40-49(46,47)41-17-19-48-20-18-41)31(43)39-28(21-25-13-8-6-9-14-25)30(42)34(35,36)33(45)37-23-24(3)5-2/h4,7,10-11,15-16,24-25,27-30,40,42H,1,5-6,8-9,12-14,17-23H2,2-3H3,(H,37,45)(H,38,44)(H,39,43)/t24-,27-,28-,29-,30+/m0/s1
InChIKey
SXQPECMJHHMDFO-DUGYJJFCSA-N
Cross-matching ID
PubChem CID
15126552
TTD ID
D0KK6A

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin E (CTSE) TTLXC4Q CATE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Specificity in the binding of inhibitors to the active site of human/primate aspartic proteinases: analysis of P2-P1-P1'-P2' variation. J Med Chem. 1993 Sep 3;36(18):2614-20.