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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:472552
CAS Number: 59-14-3
UNII: G34N38R2N1
DrugBank ID: DB12028
TTD ID: D0M4MA

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Integrin alpha-5 (ITGA5)	OT3RCI67	ITA5_HUMAN	Gene/Protein Processing	[2]
Transcription factor SOX-17 (SOX17)	OT9H4WWE	SOX17_HUMAN	Protein Interaction/Cellular Processes	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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	The regulation of alpha 5 beta 1 integrin expression in human muscle cells. Dev Biol. 1994 Aug;164(2):475-83. doi: 10.1006/dbio.1994.1217.
3	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.