Details of the Drug

General Information of Drug (ID: DMRAX19)

Drug Name
NSC-14983
Synonyms
Aspartic acid, N-carbamoyl-; Carbamoylaspartic acid; Carbamyl-L-aspartic acid; Carbamylaspartic acid; L-N-Carbamoylaspartic acid; L-Ureidosuccinate; L-Ureidosuccinic acid; N-(aminocarbonyl)-L-aspartic acid; N-Carbamoyl-L-aspartic acid; N-Carbamoyl-S-aspartic acid; N-Carbamoylaspartic acid; N-carbamoyl-L-aspartate; R2521024DK; Succinic acid, ureido-; Ureidosuccinate; carbamyl-aspartate; 13184-27-5; 2-Ureidobutanedioic acid; EINECS 236-134-3; L-Aspartic acid, N-(aminocarbonyl)-; NSC 14983; UNII-R2521024DK
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 176.13
Logarithm of the Partition Coefficient (xlogp) -1.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C5H8N2O5
IUPAC Name
(2S)-2-(carbamoylamino)butanedioic acid
Canonical SMILES
C(C(C(=O)O)NC(=O)N)C(=O)O
InChI
HLKXYZVTANABHZ-REOHCLBHSA-N
InChIKey
1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1
Cross-matching ID
PubChem CID
93072
ChEBI ID
CHEBI:15859
CAS Number
13184-27-5
DrugBank ID
DB04252
INTEDE ID
DR2809

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Dihydroorotase (pyrC)
Main DME 		DEQ90PB A0A2Y9B958_9FIRM Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Enzyme elements involved in the interconversion of L-carbamylaspartate and L-dihydroorotate by dihydroorotase from Clostridium oroticum. Arch Biochem Biophys. 1985 Dec;243(2):447-53.