Details of the Drug

General Information of Drug (ID: DM6J5KY)

Drug Name
PMID8410973C3
Synonyms GTPL8634; BDBM50008139; 137302-35-3
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) 754.9
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C35H52F2N6O8S
IUPAC Name
(4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxopentanamide
Canonical SMILES
C=CC[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)C(C(=O)NCCN2CCOCC2)(F)F)NC(=O)[C@H](CC3=CC=CC=C3)NS(=O)(=O)N4CCOCC4
InChI
InChI=1S/C35H52F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-30,41H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-/m0/s1
InChIKey
MQDDTALXSBQTQP-DTXPUJKBSA-N
Cross-matching ID
PubChem CID
10078814
ChEBI ID
CHEMBL287423
TTD ID
D0P6RT
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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]
Cathepsin E (CTSE) TTLXC4Q CATE_HUMAN Inhibitor [1]
Pepsinogen-5 (PGA5) TTKZ864 PEPA5_HUMAN Inhibitor [1]
Progastricsin pepsinogen C (PGC) TT7K6AD PEPC_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.