Details of the Drug

General Information of Drug (ID: DM6SBPI)

Drug Name
2,3-Didehydroalanine
Synonyms
dehydroalanine; 2-aminoacrylic acid; 2-Aminoacrylate; 2,3-DIDEHYDROALANINE; 1948-56-7; alpha,beta-Dehydroalanine; alpha-Aminoacrylate; 2-aminoprop-2-enoic acid; 2-aminoprop-2-enoate; UNII-98RA387EKY; 2-AMINO-ACRYLIC ACID; 98RA387EKY; a-b-di-dehydroalanine; 2-ammonioprop-2-enoate; AC1L3XOY; alpha-beta-di-dehydroalanine; 2-Propenoic acid,2-amino-; 2-Propenoic acid, 2-amino-; CHEBI:76565; CHEBI:17123; CTK4E1639; DTXSID90173131; UQBOJOOOTLPNST-UHFFFAOYSA-N; (alpha)-(beta)-di-dehydroalanine; anhydroserine 2-aminopropenoic 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) 87.08
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C3H5NO2
IUPAC Name
2-aminoprop-2-enoic acid
Canonical SMILES
C=C(C(=O)O)N
InChI
InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)
InChIKey
UQBOJOOOTLPNST-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
123991
ChEBI ID
CHEBI:17123
CAS Number
1948-56-7
DrugBank ID
DB02688
TTD ID
D03HHP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Lantibiotic mersacidin (Bact glmM) TT3DQUT GLMM_ECOLI Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.