Details of the Drug

General Information of Drug (ID: DMPV1LU)

Drug Name

2'-deoxyuridylic acid

Synonyms

dUMP; 2'-deoxyuridylic acid; Deoxyuridine monophosphate; Deoxyuridylic acid; 2'-Deoxyuridine 5'-monophosphate; 2'-deoxy-5'-uridylic acid; Deoxyuridine 5'-phosphate; 2'-Deoxyuridine 5'-phosphate; Deoxy-UMP; 2'-Deoxyuridylate; 964-26-1; 2'-DEOXYURIDINE-5'-MONOPHOSPHATE; Deoxyuridine 5'-monophosphate; 5'-Uridylic acid, 2'-deoxy-; deoxyuridylate; Uridine, 2'-deoxy-, 5'-phosphate; EINECS 213-518-9; Uridine, 2'-deoxy-, 5'-(dihydrogen phosphate); BRN 0042143; CHEMBL211312; CHEBI:17622; JSRLJPSBLDHEIO-SHYZEUOFSA-N; 42155-08-8; 1tsy; 1tsv

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): 1

Molecular Weight (mw)

308.18

Logarithm of the Partition Coefficient (xlogp)

-3.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C9H13N2O8P
IUPAC Name: [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Canonical SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
InChI: InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N

Cross-matching ID

PubChem CID: 65063
ChEBI ID: CHEBI:17622
CAS Number: 964-26-1
DrugBank ID: DB03800
TTD ID: D0CZ3C
INTEDE ID: DR2009

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Deoxyuridine triphosphate nucleotidohydrolase (Bact dut)	TTY8KJS	DUT_ECOLI	Inhibitor	[1]
Candida Thymidylate synthase (Candi TMP1)	TTU6BFZ	TYSY_CANAL	Inhibitor	[1]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Thymidylate synthase (TYMS)	DEASG0Q	TYSY_HUMAN	Substrate	[2]
Thymidylate synthase (thyA)	DEH4O6C	TYSY_LACCA	Substrate	[3]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
ATP-binding cassette sub-family C member 5 (ABCC5)	OT34G4US	MRP5_HUMAN	Regulation of Drug Effects	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	Distribution of mutations in human thymidylate synthase yielding resistance to 5-fluorodeoxyuridine. J Biol Chem. 2002 Sep 27;277(39):36304-11.
3	Role of the conserved tryptophan 82 of Lactobacillus casei thymidylate synthase. Chem Biol. 1995 Sep;2(9):609-14.
4	The multidrug resistance protein 5 (ABCC5) confers resistance to 5-fluorouracil and transports its monophosphorylated metabolites. Mol Cancer Ther. 2005 May;4(5):855-63.