General Information of Drug (ID: DMBK2S8)

Drug Name
Calusterone
Synonyms
CALUSTERONE; Methosarb; Dimethyltestosterone; Calusteronum; Calusterona; 7-beta,17-Dimethyltestosterone; Calusteronum [INN-Latin]; Calusterona [INN-Spanish]; 7beta,17alpha-Dimethyltestosterone; 17021-26-0; 7beta,17-Dimethyltestosterone; Calusteron; 7-beta,17-alpha-Dimethyl testosterone; Calusterone [USAN:INN]; NSC-88536; UNII-0678G6Q58A; HSDB 3210; 17-beta-Hydroxy-7-beta,17-alpha-dimethylandrost-4-ene-3-one; U 22550; U-22,550; BRN 3212336; 17beta-Hydroxy-7beta,17-dimethylandrost-4-en-3-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 316.5
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H32O2
IUPAC Name
(7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Canonical SMILES
C[C@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C
InChI
InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1
InChIKey
IVFYLRMMHVYGJH-PVPPCFLZSA-N
Cross-matching ID
PubChem CID
28204
ChEBI ID
CHEBI:135356
CAS Number
17021-26-0
DrugBank ID
DB01564
TTD ID
D03KYW

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 MR appearance of intra-abdominal metastatic melanoma. Magn Reson Imaging. 1992;10(4):705-8.