Basic information
- CAS
83455-48-5- Standard SMILES
CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1- InChIKey
SBHNNNRQZGYOAU-YVEFUNNKSA-N- Molecular formula
- C20H25BrN4O
- Average molar mass
- 417.3 g/mol
- Monoisotopic mass
- 416.12117
Overview
Bromerguride is a small molecule drug. Bromerguride has a monoisotopic molecular weight of 416.12 Da.
Names & identifiers
- Preferred name
- Bromerguride
- IUPAC
- 3-[(6aR,9S)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
- English name
- Bromerguride
- Molecular formula
- C20H25BrN4O
- Molecular weight
- 417.34
Names & synonyms
Bromerguride83455-48-5BromerguridaBromerguridumDTXSID70232356HX58M2377WRefChem:121506DTXCID70154847Bromerguridum [Latin]Bromerguride [INN]3-(2-Bromo-9,10-didehydro-6-methylergolin-8alpha-yl)-1,1-diethylurea3-[(6aR,9S)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
Show more names
2-bromolisurideBromlisurideBromergurida [Spanish]2-Bromolisuride; BromergurideUNII-HX58M2377WSBHNNNRQZGYOAU-YVEFUNNKSA-N2-Br-LISSCHEMBL678238
Database identifiers
- CAS
83455-48-5- PubChem CID
- 71266
- DTXSID
DTXSID70232356- ChEMBL
CHEMBL2104211- UNII
- HX58M2377W
- Nikkaji
- J23.258K
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 51.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 578
Physicochemical properties
- Boiling point
- 641.368 · 641.368±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.458 · 1.458±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.944 · 12.944±0.20(predicted)
- FDA UNII
- 58 M2377W · HX58M2377W
Chemistry & industry
Applications
UsesBromerguride (2-Bromolisuride) is an analogue of the ergot dopamine agonist Lisuride (HY-12713). Bromerguride exhibits central antidopaminergic properties[1].
Suppliers3 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
1 records
Compound notes
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