Details of the Drug

General Information of Drug (ID: DMVD702)

Drug Name

1,2,3,4,5,6-hexabromocyclohexane

Synonyms

1,2,3,4,5,6-Hexabromocyclohexane; 1837-91-8; Benzene hexabromide; Cyclohexane, 1,2,3,4,5,6-hexabromo-; Hexabromocyclohexane; JAK2 Inhibitor II; ACMC-1BQJT; SCHEMBL459442; trans-alpha-Benzene hexabromide; CHEMBL444236; DTXSID4052687; CHEBI:93940; NSC7908; HMS3268H22; HMS3413C10; HMS3677C10; NSC-7908; ZINC1586309; ANW-23174; MFCD00059127; s5902; Cyclohexane,2,3,4,5,6-hexabromo-; AKOS015836040; 1,2,3,4,5,6-Hexabromo-cyclohexane; 1,2,3,4,5,6-Hexabromocyclohexane #; NCGC00092358-01; NCGC00092358-02; 1,2,3,4,5,6-hexakis(bromanyl)cyclohexane; A4510; FT-0633875; JAK2 Inhibitor II - CAS 1837-91-8; 1,2,3,4,5,6-Hexabromocyclohexane;NSC7908; A812818; 1,2,3,4,5,6-Hexabrom-cyclohexan (I(2)-Form); J-011778; 1,2,3,4,5,6-Hexabromocyclohexane, >=98% (HPLC); BRD-K06817181-001-01-5; Q27165694

Indication

Disease Entry	ICD 11	Status	REF
Liver cancer	2C12	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

557.5

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C6H6Br6
IUPAC Name: 1,2,3,4,5,6-hexabromocyclohexane
Canonical SMILES: C1(C(C(C(C(C1Br)Br)Br)Br)Br)Br
InChI: InChI=1S/C6H6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H
InChIKey: QFQZKISCBJKVHI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 74603
ChEBI ID: CHEBI:93940
CAS Number: 1837-91-8
TTD ID: DLW69V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Janus kinase 2 (JAK-2)	TTRMX3V	JAK2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Leptin increases the expression of the iron regulatory hormone hepcidin in HuH7 human hepatoma cells. J Nutr. 2007 Nov;137(11):2366-70.
2	Identification of 1,2,3,4,5,6-hexabromocyclohexane as a small molecule inhibitor of jak2 tyrosine kinase autophosphorylation [correction of autophophorylation]. J Med Chem. 2005 Apr 7;48(7):2526-33.