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MLE-4901

CAT: 1410-M16736-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M16736-02Size:5 mg
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Description
A potent, selective, orally active neurokinin 3 (NK3R) antagonist for the treatment of schizophrenia.
CAS Number
941690-55-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
459.56
Molecular Formula
C26H25N3O3S
Notes
Research use only, not for human use.
Receptor
Neurokinin Receptor

Chemical Information

Pavinetant

Pavinetant is a member of the class of quinolines that is the amide obtained by formal condensation of the carboxy group of 3-[(methanesulfonyl)amino]-2-phenylquinoline-4-carboxylic acid with the amino group of (1S)-1-phenylpropan-1-amine. A neurokinin-3 receptor antagonist that has been trialled as a potential drug for treatment of schizophrenia and menopausal symptoms. It has a role as a neurokinin-3 receptor antagonist and an antipsychotic agent. It is a secondary carboxamide, a member of quinolines, a sulfonamide and an aromatic amide.

CAS Number941690-55-7
PubChem CID23649245
IUPAC Name3-(methanesulfonamido)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
Molecular FormulaC26H25N3O3S
Molecular Weight459.6
XLogP5.1
Topological Polar Surface Area96.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity740
SMILES
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)NS(=O)(=O)C
InChI
InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1
InChIKey
QYTBBBAHNIWFOD-NRFANRHFSA-N
Chemical Structure
2D Structure
2D structure of Pavinetant
CAS: 941690-55-7
CID: 23649245
Formula: C26H25N3O3S
MW: 459.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.6
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass459.16166284
Monoisotopic Mass459.16166284
Topological Polar Surface Area96.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity740
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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