Details of the Drug

General Information of Drug (ID: DM049IX)

Drug Name

CDRI-97/78

Synonyms

Antimalarial compound, CDRI/IPCA labs

Indication

Disease Entry	ICD 11	Status	REF
Malaria	1F40-1F45	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

500.6

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C28H36O8
IUPAC Name: 4-[2-methyl-2-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]propoxy]-4-oxobutanoic acid
Canonical SMILES: CC(C)(COC(=O)CCC(=O)O)OC1=CC=C(C=C1)C(=C)C2COC3(C4CC5CC(C4)CC3C5)OO2
InChI: InChI=1S/C28H36O8/c1-17(24-15-33-28(36-35-24)21-11-18-10-19(13-21)14-22(28)12-18)20-4-6-23(7-5-20)34-27(2,3)16-32-26(31)9-8-25(29)30/h4-7,18-19,21-22,24H,1,8-16H2,2-3H3,(H,29,30)
InChIKey: LKAAAECAYCDCQW-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodial phospholipid metabolism (PPP metab)	TTQ2GJ0	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Simultaneous quantification of proposed anti-malarial combination comprising of lumefantrine and CDRI 97-78 in rat plasma using the HPLC-ESI-MS/MS method: application to drug interaction study. MalarJ. 2015 Apr 22;14:172.
2	Single Ascending Dose Safety and Pharmacokinetics of CDRI-97/78: First-in-Human Study of a Novel Antimalarial Drug. Malar Res Treat. 2014;2014:372521.