Details of the Drug

General Information of Drug (ID: DMMQ1YU)

Drug Name
FLUASTERONE
Synonyms HE-2500; 16alpha-Fluoroandrost-5-en-17-one; 8354
Indication
Disease Entry ICD 11 Status REF
Arthritis FA20 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 290.4
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H27FO
IUPAC Name
(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
Canonical SMILES
C[C@]12CCCCC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)F)C
InChI
InChI=1S/C19H27FO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h6,13-16H,3-5,7-11H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1
InChIKey
VHZXNQKVFDBFIK-NBBHSKLNSA-N
Cross-matching ID
PubChem CID
133967
CAS Number
112859-71-9
DrugBank ID
DB06250
TTD ID
D0H9YO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nuclear receptor unspecific (NR) TT3V81G NOUNIPROTAC Modulator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 1A1 (CYP1A1) OTE4EFH8 CP1A1_HUMAN Protein Interaction/Cellular Processes [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of Aeson Therapeutics. Oct 28, 2002.
2 Dehydroepiandrosterone activates endothelial cell nitric-oxide synthase by a specific plasma membrane receptor coupled to Galpha(i2,3). J Biol Chem. 2002 Jun 14;277(24):21379-88.
3 Inhibition of carcinogen-activating enzymes by 16alpha-fluoro-5-androsten-17-one. Cancer Res. 2002 Jul 1;62(13):3685-90.