Details of the Drug

General Information of Drug (ID: DM3LMIS)

Drug Name

5-fluoro-6-iodo-UMP

Synonyms

SCHEMBL1364021

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)

468.07

Logarithm of the Partition Coefficient (xlogp)

-3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C9H11FIN2O9P
IUPAC Name: [(2R,3S,4R,5R)-5-(5-fluoro-6-iodo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Canonical SMILES: C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=C(C(=O)NC2=O)F)I)O)O)OP(=O)(O)O
InChI: InChI=1S/C9H11FIN2O9P/c10-3-6(11)13(9(17)12-7(3)16)8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1H2,(H,12,16,17)(H2,18,19,20)/t2-,4-,5-,8-/m1/s1
InChIKey: NJSVPTGGTXIMLP-UMMCILCDSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Orotidine 5'-monophosphate decarboxylase (UMPS)	TTAFJUD	UMPS_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure-activity relationships of orotidine-5'-monophosphate decarboxylase inhibitors as anticancer agents. J Med Chem. 2009 Mar 26;52(6):1648-58.