Details of the Drug

General Information of Drug (ID: DMYWV81)

Drug Name
EPI-001
Synonyms
227947-06-0; BADGE-HCl-H2O; Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether; 3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol; 3-(4-{2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol; EPI 001; AC1N56RN; SCHEMBL12267194; CTK8F8201; CHEBI:59642; DTXSID30400170; MolPort-003-939-733; BCP18361; EX-A2389; s7955; AKOS030573303; ACM227947060; AC-29035; RT-011557; EPI-001, > J-014857
Indication
Disease Entry ICD 11 Status REF
Prostate cancer 2C82.0 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 394.9
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H27ClO5
IUPAC Name
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
Canonical SMILES
CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CCl)O
InChI
InChI=1S/C21H27ClO5/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,23-25H,11-14H2,1-2H3
InChIKey
HDTYUHNZRYZEEB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4166922
ChEBI ID
CHEMBL4758041
CAS Number
227947-06-0
TTD ID
D0T1DZ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Androgen receptor (AR) TTS64P2 ANDR_HUMAN Modulator [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cyclin-dependent kinase inhibitor 1 (CDKN1A) OTQWHCZE CDN1A_HUMAN Gene/Protein Processing [1]
Cyclin-dependent kinase inhibitor 1B (CDKN1B) OTNY5LLZ CDN1B_HUMAN Gene/Protein Processing [1]
kinase isozyme 4, mitochondrial (PDK4) OTCMHMBZ PDK4_HUMAN Gene/Protein Processing [1]
Lipid transferase CIDEC (CIDEC) OTMDZ56K CIDEC_HUMAN Gene/Protein Processing [1]
Thioredoxin-interacting protein OT46QN4B TXNIP_HUMAN Gene/Protein Processing [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Prostate cancer
ICD Disease Classification 2C82.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Androgen receptor (AR) DTT AR 2.13E-01 -0.07 -0.11
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 EPI-001 is a selective peroxisome proliferator-activated receptor-gamma modulator with inhibitory effects on androgen receptor expression and activity in prostate cancer. Oncotarget. 2015 Feb 28;6(6):3811-24.