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
CHEBI:16054
CAS Number
884-33-3
TTD ID
D06LNX

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.