Details of the Drug

General Information of Drug (ID: DMMB29S)

Drug Name

Orotate

Synonyms

73-97-2; Orotic acidanion; AC1LSPNG; CHEBI:30839; CTK5D9013; DTXSID80363448; PXQPEWDEAKTCGB-UHFFFAOYSA-M; AG-G-93379; 2,4-dioxo-1H-pyrimidine-6-carboxylate; CJ-15820; 21317-EP2314295A1; 21317-EP2284172A1; 21317-EP2281559A1; 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate; 4-Pyrimidinecarboxylicacid, 1,2,3,6-tetrahydro-2,6-dioxo-, ion(1-)

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)

155.09

Logarithm of the Partition Coefficient (xlogp)

-0.8

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C5H3N2O4-
IUPAC Name: 2,4-dioxo-1H-pyrimidine-6-carboxylate
Canonical SMILES: C1=C(NC(=O)NC1=O)C(=O)[O-]
InChI: InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-M

Cross-matching ID

PubChem CID: 1492348
ChEBI ID: CHEBI:30839
CAS Number: 73-97-2
TTD ID: D0B1TS
VARIDT ID: DR00157

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium Dihydroorotase (Malaria dho)	TT09NOX	A9CSR1_PLAFA	Inhibitor	[1]
Plasmodium Dihydroorotate dehydrogenase (Malaria DHOdehase)	TT3PQ2Y	PYRD_PLAF7	Inhibitor	[1]

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Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Urate anion exchanger 1 (SLC22A12)	DT2WLAD	S22AC_HUMAN	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Urate anion exchanger 1 (SLC22A12)	DTP	URAT1	4.40E-01	-6.93E-03	-3.05E-02

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Antimalarial activity of orotate analogs that inhibit dihydroorotase and dihydroorotate dehydrogenase. Biochem Pharmacol. 1992 Mar 17;43(6):1295-301.
2	Human urate transporter 1 (hURAT1) mediates the transport of orotate. J Physiol Sci. 2011 May;61(3):253-7.