Details of the Drug

General Information of Drug (ID: DMO8LPZ)

Drug Name
Beta-Hydroxy Aspartic Acid
Synonyms
71653-06-0; 2-Amino-3-hydroxysuccinic Acid; Malic acid, 3-amino-; 2-amino-3-hydroxybutanedioic acid; d,l-threo-3-HYDROXYASPARTIC ACID; NSC618260; 1860-87-3; CHEBI:83981; 2-amino-3-hydroxy-butanedioic acid; 3-Hydroxy-DL-aspartic acid; Aspartic acid, 3-hydroxy-; D,L-Threo-b-hydroxyaspartic acid; DL-threo-3-Hydroxyaspartic acid; 3-aminomalic acid; EINECS 275-771-1
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): 1 Molecular Weight (mw) 149.1
Logarithm of the Partition Coefficient (xlogp) -4.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C4H7NO5
IUPAC Name
2-amino-3-hydroxybutanedioic acid
Canonical SMILES
C(C(C(=O)O)O)(C(=O)O)N
InChI
InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)
InChIKey
YYLQUHNPNCGKJQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5425
ChEBI ID
CHEMBL83981
CAS Number
71653-06-0
UNII
GDV0MSK2SG
DrugBank ID
DB03640
TTD ID
D0Z8VP
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
Coagulation factor Xa (F10) TTCIHJA FA10_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
Coagulation factor Xa (F10) DTT F10 4.84E-02 -0.28 -0.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.