Details of the Drug

General Information of Drug (ID: DMJEZ62)

Drug Name
Asp-BrPmp-Leu
Synonyms Asp-BrPmp-Leu; CHEMBL1289231; BDBM50331945
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 566.3
Logarithm of the Partition Coefficient (xlogp) -4.3
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C20H29BrN3O9P
IUPAC Name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[4-[bromo(phosphono)methyl]phenyl]propanoyl]amino]-4-methylpentanoic acid
Canonical SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)C(P(=O)(O)O)Br)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C20H29BrN3O9P/c1-10(2)7-15(20(29)30)24-19(28)14(23-18(27)13(22)9-16(25)26)8-11-3-5-12(6-4-11)17(21)34(31,32)33/h3-6,10,13-15,17H,7-9,22H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)(H,29,30)(H2,31,32,33)/t13-,14-,15-,17?/m0/s1
InChIKey
VZSILTSENHCLNI-CKSGOKGCSA-N
Cross-matching ID
PubChem CID
52949968
TTD ID
D0N7VL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukocyte common antigen (PTPRC) TTUS45N PTPRC_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Leukocyte common antigen (PTPRC) DTT PTPRC 5.86E-05 -0.26 -0.36
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A protected l-bromophosphonomethylphenylalanine amino acid derivative (BrPmp) for synthesis of irreversible protein tyrosine phosphatase inhibitors. Bioorg Med Chem. 2010 Dec 15;18(24):8679-86.