Details of the Drug

General Information of Drug (ID: DMPUED3)

Drug Name

S-12968

Synonyms

Olradipine; Pranedipine; (-)-S 12968

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Discontinued in Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
4

Molecular Weight

637.5

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

16

Hydrogen Bond Donor Count

6

Hydrogen Bond Acceptor Count

14

Chemical Identifiers

Formula: C26H34Cl2N2O12
IUPAC Name: (2R,3R)-2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
Canonical SMILES: CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)COCCOCCN.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI: InChI=1S/C22H28Cl2N2O6.C4H6O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24;5-1(3(7)8)2(6)4(9)10/h5-7,18,26H,4,8-12,25H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKey: LKFLYCNXQSCXIV-LREBCSMRSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calcium channel unspecific (CaC)	TT5HONZ	NOUNIPROTAC	Blocker	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000221)
2	(+)-S-12967 and (-)-S-12968: 1,4-dihydropyridine stereoisomers with calcium channel agonistic and antagonistic properties in rat resistance arteries. Br J Pharmacol. 1991 Jul;103(3):1703-8.