Details of the Drug

General Information of Drug (ID: DM0D7LA)

Drug Name
BROMODEOXYURIDINE
Synonyms
5-BROMO-2'-DEOXYURIDINE; 59-14-3; Broxuridine; Bromodeoxyuridine; 5-Bromodeoxyuridine; BRDU; 5-BrdU; BUDR; 5-Bromouracil deoxyriboside; Bromouracil deoxyriboside; 5-Bromodesoxyuridine; 5-Bdu; Broxuridinum; Broxuridina; 5-Bromouracil-2-deoxyriboside; 5-Bromo-2-deoxyuridine; bromodeoxyuridine (brdu); Broxuridinum [INN-Latin]; Uridine, 5-bromo-2'-deoxy-; Broxuridina [INN-Spanish]; C9H11BrN2O5; NSC-38297; Bromoouridine; Radibud; CCRIS 818; Brudr; UNII-G34N38R2N1; HSDB 7477; CHEBI:472552; EINECS 200-415-9; 5-Budr; 5-bromo-2'-deoxy uridine
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) 307.1
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C9H11BrN2O5
IUPAC Name
5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Canonical SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)CO)O
InChI
InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
InChIKey
WOVKYSAHUYNSMH-RRKCRQDMSA-N
Cross-matching ID
PubChem CID
6035
ChEBI ID
CHEMBL222280
CAS Number
59-14-3
UNII
G34N38R2N1
DrugBank ID
DB12028
TTD ID
D0M4MA
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP 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
Mycobacterium Thymidine monophosphate kinase (MycB tmk) TT5B8AX KTHY_MYCTU Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Transcription factor SOX-17 (SOX17) OT9H4WWE SOX17_HUMAN Protein Interaction/Cellular Processes [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Substituted benzyl-pyrimidines targeting thymidine monophosphate kinase of Mycobacterium tuberculosis: synthesis and in vitro anti-mycobacterial ac... Bioorg Med Chem. 2008 Jun 1;16(11):6075-85.
2 A high-throughput screen for teratogens using human pluripotent stem cells. Toxicol Sci. 2014 Jan;137(1):76-90. doi: 10.1093/toxsci/kft239. Epub 2013 Oct 23.