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GR-127935

CAT: 0013-GTR19209518-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209518-02Size:50 mg
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Description
GR-127935
CAS Number
148672-13-3
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
O (C) C1=C (C=C (NC (=O) C2=CC=C (C=C2) C3=C (C) C=C (C=C3) C=4N=C (C) ON4) C=C1) N5CCN (C) CC5
Molecular Formula
C29H31N5O3
Molecular Weight
497.59
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-(4-Methoxy-3-(4-methyl-1-piperazinyl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-carboxamide

GR 127935 is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid and the anilino group of 4-methoxy-3-(4-methylpiperazin-1-yl)aniline. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It has a role as a serotonergic antagonist. It is a member of benzamides, a 1,2,4-oxadiazole, a N-alkylpiperazine and a N-arylpiperazine. It is a conjugate base of a GR 127935(1+).

CAS Number148672-13-3
PubChem CID107780
IUPAC NameN-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
Molecular FormulaC29H31N5O3
Molecular Weight497.6
XLogP4.9
Topological Polar Surface Area83.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity739
SMILES
CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C
InChI
InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)
InChIKey
YDBCEBYHYKAFRX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4-Methoxy-3-(4-methyl-1-piperazinyl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-carboxamide
CAS: 148672-13-3
CID: 107780
Formula: C29H31N5O3
MW: 497.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.6
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass497.24268987
Monoisotopic Mass497.24268987
Topological Polar Surface Area83.7 Ų
Heavy Atom Count37
Formal Charge0
Complexity739
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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