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ACT 335827

CAT: 0013-GTR19201601-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19201601-01Size:10 mg
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Description
ACT-335827 is a selective, brain-penetrant orexin-1 receptor (OX1R) antagonist with oral bioavailability, exhibiting IC50 values of 6 nM for OX1R and 417 nM for OX2R. It is a valuable research tool for investigating the role of the orexin system in neurological disorders such as anxiety, addiction, and insomnia in both in vitro and in vivo models.
CAS Number
1354039-86-3
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
C ([C@H]1C=2C (=CC (OC) =C (OC) C2) CCN1[C@@H] (C (NC (C) C) =O) C3=CC=CC=C3) C4=CC (OC) =C (OC) C=C4
Molecular Formula
C31H38N2O5
Molecular Weight
518.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Act-335827
CAS Number1354039-86-3
PubChem CID54765113
IUPAC Name(2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenyl-N-propan-2-ylacetamide
Molecular FormulaC31H38N2O5
Molecular Weight518.6
XLogP5.5
Topological Polar Surface Area69.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count38
Formal Charge0
Complexity729
SMILES
CC(C)NC(=O)[C@@H](C1=CC=CC=C1)N2CCC3=CC(=C(C=C3[C@@H]2CC4=CC(=C(C=C4)OC)OC)OC)OC
InChI
InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)/t25-,30+/m0/s1
InChIKey
HXHOBPVRRPCTLG-SETSBSEESA-N
Chemical Structure
2D Structure
2D structure of Act-335827
CAS: 1354039-86-3
CID: 54765113
Formula: C31H38N2O5
MW: 518.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.6
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass518.27807232
Monoisotopic Mass518.27807232
Topological Polar Surface Area69.3 Ų
Heavy Atom Count38
Formal Charge0
Complexity729
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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EEC03986-01ACT 335827
sc-507324ACT-335827
A13778-50ACT-335827 50mg
A13778-25ACT-335827 25mg
A13778-5ACT-335827 5mg
A13778-10ACT-335827 10mg

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