Details of the Drug

General Information of Drug (ID: DMYNFIP)

Drug Name

5-methyl orotate

Synonyms

AC1LAAV1; SCHEMBL15531476; 4-[4-[[11-butyl-9-[(R)-cyclohexyl(hydroxy)methyl]-7,10-dioxo-3,8,11-triazaspiro[5.5]undecan-3-yl]methyl]phenoxy]benzoic acid

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): 1

Molecular Weight (mw)

577.7

Topological Polar Surface Area (xlogp)

3.1

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C33H43N3O6
IUPAC Name: 4-[4-[[1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
Canonical SMILES: CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)[C@@H](C5CCCCC5)O
InChI: InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28?,29-/m1/s1
InChIKey: GWNOTCOIYUNTQP-YPJJGMIRSA-N

Cross-matching ID

PubChem CID: 464989
TTD ID: D0S7BE

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Antimalarial activity of orotate analogs that inhibit dihydroorotase and dihydroorotate dehydrogenase. Biochem Pharmacol. 1992 Mar 17;43(6):1295-301.
2	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.