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Adrogolide (hydrochloride)

CAT: 0804-HY-118956-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-118956-01Size:5 mg
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Description
Adrogolide hydrochloride (ABT-431 hydrochloride) is a chemically stable prodrug that can convert to the dopamine D1 receptor agonist A-86929. Adrogolide hydrochloride ameliorates the MPTP -induced Parkinson's Disease in marmoset model, reduces the dyskinesias tendency. Adrogolide hydrochloride reverses Risperidone (HY-11018) -induced cognitive deficits in monkey[1].
CAS Number
166591-11-3
Product Name Alternative
ABT-431 (hydrochloride) ; DAS-431 (hydrochloride)
UNSPSC
12352005
Target
Dopamine Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/adrogolide-hydrochloride.html
Purity
99.57
Solubility
DMSO : 66.67 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
CCCC1=CC2=C(CN[C@@]3(CCC4=CC(OC(C)=O)=C(C=C4[C@@]23[H])OC(C)=O)[H])S1.[H]Cl
Molecular Formula
C22H26ClNO4S
Molecular Weight
435.96
References & Citations
[1]Giardina WJ, et al., Adrogolide HCl (ABT-431; DAS-431), a prodrug of the dopamine D1 receptor agonist, A-86929: preclinical pharmacology and clinical data. CNS Drug Rev. 2001 Fall;7 (3) :305-16.
Shipping Conditions
Room Temperature
Storage Conditions
Store at room temperature, keep dry and cool
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Adrogolide Hydrochloride

the diacetyl prodrug of A-86929; structure given in first source

CAS Number166591-11-3
PubChem CID6918298
IUPAC Name[(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] acetate;hydrochloride
Molecular FormulaC22H26ClNO4S
Molecular Weight436.0
Topological Polar Surface Area92.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity599
SMILES
CCCC1=CC2=C(S1)CN[C@H]3[C@H]2C4=CC(=C(C=C4CC3)OC(=O)C)OC(=O)C.Cl
InChI
InChI=1S/C22H25NO4S.ClH/c1-4-5-15-9-17-21(28-15)11-23-18-7-6-14-8-19(26-12(2)24)20(27-13(3)25)10-16(14)22(17)18;/h8-10,18,22-23H,4-7,11H2,1-3H3;1H/t18-,22+;/m1./s1
InChIKey
NPEZSCRKHFTLPE-MYXGOWFTSA-N
Chemical Structure
2D Structure
2D structure of Adrogolide Hydrochloride
CAS: 166591-11-3
CID: 6918298
Formula: C22H26ClNO4S
MW: 436.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass435.1271072
Monoisotopic Mass435.1271072
Topological Polar Surface Area92.9 Ų
Heavy Atom Count29
Formal Charge0
Complexity599
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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