Details of the Drug

General Information of Drug (ID: DMDMU01)

Drug Name
PMID24775305C7u
Synonyms GTPL8633; BDBM50015362
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): 0 Molecular Weight (mw) 464.5
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H28N4O5
IUPAC Name
[4-(3-ethoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
Canonical SMILES
CCOC1=CC=CC(=C1)C2=CC=C(C=C2)COC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N)C#N
InChI
InChI=1S/C25H28N4O5/c1-2-33-21-6-3-5-19(13-21)18-10-8-17(9-11-18)16-34-25(32)29-12-4-7-22(29)24(31)28-20(15-26)14-23(27)30/h3,5-6,8-11,13,20,22H,2,4,7,12,14,16H2,1H3,(H2,27,30)(H,28,31)/t20-,22-/m0/s1
InChIKey
BZVXYJWEOARYIS-UNMCSNQZSA-N
Cross-matching ID
PubChem CID
90656796
TTD ID
D0W6HI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Legumain (LGMN) TTPTWV5 LGMN_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 P3 SAR exploration of biphenyl carbamate based Legumain inhibitors. Bioorg Med Chem Lett. 2014 Jun 1;24(11):2521-4.