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Berupipam (hemifumarate)

CAT: 0804-HY-107081Size: 1 EachDry Ice: NoHazardous: No
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Description
Berupipam hemifumarate is a selective antagonist of the dopamine D1 receptor (dopamine D1 receptor) . Berupipam hemifumarate is a substrate of UDP-glucuronosyltransferase (UGT) and has a high affinity for UGT enzymes but a relatively low conversion rate. The glucuronidation rate of Berupipam hemifumarate varies among different species and genders. Berupipam hemifumarate can be used for the study of psychotic disorders[1].
CAS Number
172940-14-6
UNSPSC
12352005
Target
Dopamine Receptor; UGT
Related Pathways
GPCR/G Protein; Metabolic Enzyme/Protease; Neuronal Signaling
Field of Research
Neurological Disease
Smiles
CN1C[C@H](C2=C3C(CCO3)=CC(Br)=C2)C4=CC(O)=C(Cl)C=C4CC1.OC(/C=C/C(O)=O)=O.[1/2]
Molecular Formula
C23H23BrClNO6
Molecular Weight
524.79
References & Citations
[1]Hansen KT, Stentoft K. Characterization of benzazepine UDP-glucuronosyl-transferases in laboratory animals and man. Xenobiotica. 1995 Jun;25 (6) :611-22.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Berupipam hemifumarate
CAS Number172940-14-6
PubChem CID131634133
IUPAC Namebis((5S)-5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol);(E)-but-2-enedioic acid
Molecular FormulaC42H42Br2Cl2N2O8
Molecular Weight933.5
Topological Polar Surface Area140
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count56
Formal Charge0
Complexity572
SMILES
CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC(=CC4=C3OCC4)Br)O)Cl.CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC(=CC4=C3OCC4)Br)O)Cl.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/2C19H19BrClNO2.C4H4O4/c2*1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15;5-3(6)1-2-4(7)8/h2*6-9,16,23H,2-5,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*16-;/m00./s1
InChIKey
KAAMHRZPUYCDSD-ZMGYVUCRSA-N
Chemical Structure
2D Structure
2D structure of Berupipam hemifumarate
CAS: 172940-14-6
CID: 131634133
Formula: C42H42Br2Cl2N2O8
MW: 933.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight933.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass932.06645
Monoisotopic Mass930.06850
Topological Polar Surface Area140 Ų
Heavy Atom Count56
Formal Charge0
Complexity572
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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