Details of the Drug

General Information of Drug (ID: DMHI9ZJ)

Drug Name
DL-benzylsuccinic acid
Synonyms
2-Benzylsuccinic acid; 884-33-3; Benzylsuccinic acid; 2-benzylbutanedioic acid; DL-Benzylsuccinic acid; alpha-Benzylsuccinic acid; 36092-42-9; (phenylmethyl)butanedioic acid; beta-carboxybenzenebutanoic acid; D,L-Benzylsuccinic Acid; Butanedioic acid,2-(phenylmethyl)-; NSC20708; .alpha.-Benzylsuccinic acid; CHEMBL151284; CHEBI:16054; GTOFKXZQQDSVFH-UHFFFAOYSA-N; MFCD00055798; Benzenebutanoic acid, .beta.-carboxy-; 2-Benzyl-succinic acid; NSC-20708; NSC 20708; mono benzyl succinic acid; AC1L1GVE; 2-Benzylsuccinic acid #
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): 0 Molecular Weight (mw) 208.21
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H12O4
IUPAC Name
2-benzylbutanedioic acid
Canonical SMILES
C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O
InChI
InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
InChIKey
GTOFKXZQQDSVFH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3858
ChEBI ID
CHEMBL16054
CAS Number
884-33-3
TTD ID
D06LNX
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carboxypeptidase A1 (CPA1) TT3LJ6G CBPA1_HUMAN Inhibitor [1]
Carboxypeptidase B2 (CPB2) TTP18AY CBPB2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A new type of five-membered heterocyclic inhibitors of basic metallocarboxypeptidases. Eur J Med Chem. 2009 Aug;44(8):3266-71.