Details of the Drug

General Information of Drug (ID: DMZKBU9)

Drug Name

EPC-K1

Synonyms

CHX-3107; Phosphoric acid 2-L-ascorbyl D,L-alpha-tocopheryl diester potassium salt; 2-O-[Hydroxy[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yloxy]phosphoryl]-L-ascorbic acid potassium salt

Indication

Disease Entry	ICD 11	Status	REF
Nerve injury	ND56.4	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

706.9

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

18

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

10

Chemical Identifiers

Formula: C35H56KO10P
IUPAC Name: potassium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] phosphate
Canonical SMILES: CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OP(=O)([O-])OC3=C([C@H](OC3=O)[C@H](CO)O)O)C.[K+]
InChI: InChI=1S/C35H57O10P.K/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-35(8)19-17-27-26(7)30(24(5)25(6)31(27)43-35)44-46(40,41)45-33-29(38)32(28(37)20-36)42-34(33)39;/h21-23,28,32,36-38H,9-20H2,1-8H3,(H,40,41);/q;+1/p-1/t22-,23-,28+,32-,35-;/m1./s1
InChIKey: VIHIKSJKXIMMLV-FZTHFCCHSA-M

Cross-matching ID

PubChem CID: 54715165
CAS Number: 127061-56-7
TTD ID: D03RNX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phospholipase A2 (PLA2G1B)	TT9V5JH	PA21B_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Nerve injury

ICD Disease Classification

ND56.4

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Phospholipase A2 (PLA2G1B)	DTT	PLA2G1B	2.65E-01	-0.08	-0.21

Molecular Expression Atlas (MEA)

MEA Detail

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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 800007770)
2	Posttreatment with EPC-K1, an inhibitor of lipid peroxidation and of phospholipase A2 activity, reduces functional deficits after global ischemia in rats. Brain Res Bull. 1995;36(3):257-60.