Details of the Drug

General Information of Drug (ID: DMQLODU)

Drug Name
Citarinostat
Synonyms
ACY-241; 1316215-12-9; HDAC-IN-2; 2-((2-Chlorophenyl)(phenyl)amino)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide; UNII-441P620G3P; 441P620G3P; Citarinostat [USAN]; Citarinostat (USAN); 2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide; 2-((2-Chlorophenyl)phenylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)-5-pyrimidinecarboxamide; 2-[(2-Chlorophenyl)phenylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]-5-pyrimidinecarboxamide; Citarinostat (ACY-241); SCHEMBL2225863; GTPL942
Indication
Disease Entry ICD 11 Status REF
Multiple myeloma 2A83 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 467.9
Topological Polar Surface Area (xlogp) 4.1
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H26ClN5O3
IUPAC Name
2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
Canonical SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2Cl)C3=NC=C(C=N3)C(=O)NCCCCCCC(=O)NO
InChI
InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31)
InChIKey
VLIUIBXPEDFJRF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53340426
CAS Number
1316215-12-9
DrugBank ID
DB15449
TTD ID
D01WKZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase 6 (HDAC6) TT5ZKDI HDAC6_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 02 Neoplasm
Disease Class ICD-11: 2C82 Prostate cancer
The Studied Tissue Bone marrow
The Studied Disease Multiple myeloma [ICD-11:2C82]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histone deacetylase 6 (HDAC6) DTT HDAC6 6.91E-02 0.27 0.79
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.