Details of the Drug

General Information of Drug (ID: DMDJYHK)

Drug Name
1,2-dibromo-4-(1,2-dibromoethyl)cyclohexane
Synonyms
1,2-DIBROMO-4-(1,2-DIBROMOETHYL)CYCLOHEXANE; 3322-93-8; Citex BCL 462; Saytex BCL 462; Cyclohexane, 1,2-dibromo-4-(1,2-dibromoethyl)-; 1-(1,2-Dibromoethyl)-3,4-dibromocyclohexane; Vinylcyclohexene tetrabromide; 1,2-DIBROMO-4-(1,2-DIBROMOETHYL)-CYCLOHEXANE; 4-(1,2-Dibromoethyl)-1,2-dibromocyclohexane; CCRIS 3743; HSDB 6146; EINECS 222-036-8; BRN 1927455; CHEMBL375107; AK-78933; C8H12Br4; TBECH; AC1L2COC; DSSTox_CID_4947; DSSTox_RID_77594; DSSTox_GSID_24947; MLS002454355; 3-05-00-00093 (Beilstein Handbook Reference); SCHEMBL332771
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) 427.8
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 0
Chemical Identifiers
Formula
C8H12Br4
IUPAC Name
1,2-dibromo-4-(1,2-dibromoethyl)cyclohexane
Canonical SMILES
C1CC(C(CC1C(CBr)Br)Br)Br
InChI
InChI=1S/C8H12Br4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h5-8H,1-4H2
InChIKey
PQRRSJBLKOPVJV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
18728
ChEBI ID
CHEMBL375107
CAS Number
3322-93-8
TTD ID
D06BLF
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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 Inhibitor [1]
Androgen receptor messenger RNA (AR mRNA) TTKPW01 ANDR_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Plastin-2 (LCP1) OTK61F2A PLSL_HUMAN Gene/Protein Processing [2]
Steroidogenic acute regulatory protein, mitochondrial (STAR) OTFEZ5AI STAR_HUMAN Gene/Protein Processing [3]
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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 Identification of the brominated flame retardant 1,2-dibromo-4-(1,2-dibromoethyl)cyclohexane as an androgen agonist. J Med Chem. 2006 Dec 14;49(25):7366-72.
2 TBECH, 1,2-dibromo-4-(1,2 dibromoethyl) cyclohexane, alters androgen receptor regulation in response to mutations associated with prostate cancer. Toxicol Appl Pharmacol. 2016 Sep 15;307:91-101. doi: 10.1016/j.taap.2016.07.018. Epub 2016 Jul 27.
3 Androgen receptor modulation following combination exposure to brominated flame-retardants. Sci Rep. 2018 Mar 19;8(1):4843. doi: 10.1038/s41598-018-23181-0.