Details of the Drug

General Information of Drug (ID: DMDQS4W)

Drug Name
ASC-J9
Synonyms
Dimethylcurcumin; 52328-98-0; 917813-54-8; ASCJ-9; (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one; 1,7-Bis-(3,4-dimethoxyphenyl)-5-hydroxy-hepta-1,4,6-trien-3-one; 1,7-Bis-(3,4-dimethoxy-phenyl)-5-hydroxy-hepta-1,4,6-trien-3-one; GO-Y-025; (1E,4E,6E)-1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one; Dimethylcurcumin (ASC-J9); 1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one; SCHEMBL3487103; CHC-004; DTXSID10200352; EX-A927; AMY15692; 3454AH; MFCD12912341; MFCD22123809; NSC734923; RSC004738; s6630; AKOS015891371; AKOS025311328; ZINC100007120; CS-0533; DB06133; LS40141; NSC-734923; SB18767; 1,4,6-Heptatrien-3-one, 1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-, (1E,4Z,6E)--; 1,4,6-Heptatrien-3-one, 1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-, (Z,E,E)-; AC-31058; DS-14720; HY-15194; ASC-J9,CAS:52328-98-0; W9512; J3.606.945G; A11300; W-5544; GO-Y025; Dimethylcurcumin; ASC J9; GO Y025; 1, 4-dimethoxyphenyl)-1, 6-heptadiene-3,5-dione; (1E,6E)-1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one; 1,7-Bis-(3,4-dimethoxy-phenyl)- 5-hydroxy-hepta-1,4,6-trien-3-one; (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-1,4,6-heptatrien-3-one; (1E,4Z,6E)-1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one; (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-hepta-1,4,6-trien-3-one; 115851-85-9
Indication
Disease Entry ICD 11 Status REF
End-stage renal disease GB61.5 Phase 2 [1]
Thrombosis DB61-GB90 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 396.4
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H24O6
IUPAC Name
(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
Canonical SMILES
COC1=C(C=C(C=C1)/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)OC)OC)/O)OC
InChI
InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15-
InChIKey
ZMGUKFHHNQMKJI-CIOHCNBKSA-N
Cross-matching ID
PubChem CID
6477182
CAS Number
52328-98-0
TTD ID
DZTX12
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Androgen receptor (AR) TTS64P2 ANDR_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease End-stage renal disease
ICD Disease Classification GB61.5
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 ClinicalTrials.gov (NCT03612856) Safety and Efficacy Study of AB023 (Xisomab 3G3) in End Stage Renal Disease Patients on Chronic Hemodialysis. U.S. National Institutes of Health.
2 New therapeutic approach to suppress castration-resistant prostate cancer using ASC-J9 via targeting androgen receptor in selective prostate cells. Am J Pathol. 2013 Feb;182(2):460-73.