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L 760735

CAT: 0013-GTR19201189-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19201189-02Size:50 mg
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Description
L 760735 is a selective and potent antagonist of the neurokinin-1 (NK1) receptor. It is a valuable research tool for investigating the role of substance P signaling in pain, inflammation, and emesis, applicable in both in vitro binding assays and in vivo preclinical models.
CAS Number
188923-01-5
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
C (N1[C@H] ([C@@H] (O[C@H] (C) C2=CC (C (F) (F) F) =CC (C (F) (F) F) =C2) OCC1) C3=CC=C (F) C=C3) C4=C (CN (C) C) N=NN4.Cl
Molecular Formula
C26H29ClF7N5O2
Molecular Weight
611.98
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Unii-E4C3xgz4U7
CAS Number188923-01-5
PubChem CID9809076
IUPAC Name1-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine;hydrochloride
Molecular FormulaC26H29ClF7N5O2
Molecular Weight612.0
Topological Polar Surface Area66.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity774
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NNN=C3CN(C)C)C4=CC=C(C=C4)F.Cl
InChI
InChI=1S/C26H28F7N5O2.ClH/c1-15(17-10-18(25(28,29)30)12-19(11-17)26(31,32)33)40-24-23(16-4-6-20(27)7-5-16)38(8-9-39-24)14-22-21(13-37(2)3)34-36-35-22;/h4-7,10-12,15,23-24H,8-9,13-14H2,1-3H3,(H,34,35,36);1H/t15-,23+,24-;/m1./s1
InChIKey
VZBKOBSSEVXFNF-QIRDZIKRSA-N
Chemical Structure
2D Structure
2D structure of Unii-E4C3xgz4U7
CAS: 188923-01-5
CID: 9809076
Formula: C26H29ClF7N5O2
MW: 612.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight612.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass611.1898000
Monoisotopic Mass611.1898000
Topological Polar Surface Area66.5 Ų
Heavy Atom Count41
Formal Charge0
Complexity774
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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HY-108481-01L-760735

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