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YM44781

CAT: 0931-T29185-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T29185-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
173943-29-8
Target
Others, Endogenous Metabolite
Related Pathways
Others, Metabolism
Bioactivity
YM44781 is a non-peptide tachykinin receptor antagonist. YM44781 exhibits high binding affinities at NK (1) (pK (i) = 9.09 +/- 0.02) and NK (2) (pK (i) = 9.94 +/- 0.03) receptors, respectively.
Smiles
O=C(C1=CC=C(F)C=C1)N(C)CC(C2=CC=C(Cl)C(Cl)=C2)CCN3CCC4(NC(=O)CC=5C=CC=CC54)CC3
Molecular Formula
C31H32Cl2FN3O2
Molecular Weight
568.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

YM-44781

structure in first source

CAS Number173943-29-8
PubChem CID10483085
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide
Molecular FormulaC31H32Cl2FN3O2
Molecular Weight568.5
XLogP5.7
Topological Polar Surface Area52.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity846
SMILES
CN(CC(CCN1CCC2(CC1)C3=CC=CC=C3CC(=O)N2)C4=CC(=C(C=C4)Cl)Cl)C(=O)C5=CC=C(C=C5)F
InChI
InChI=1S/C31H32Cl2FN3O2/c1-36(30(39)21-6-9-25(34)10-7-21)20-24(22-8-11-27(32)28(33)18-22)12-15-37-16-13-31(14-17-37)26-5-3-2-4-23(26)19-29(38)35-31/h2-11,18,24H,12-17,19-20H2,1H3,(H,35,38)
InChIKey
MIXOPBNZLJBQJH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of YM-44781
CAS: 173943-29-8
CID: 10483085
Formula: C31H32Cl2FN3O2
MW: 568.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.5
XLogP35.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass567.1855608
Monoisotopic Mass567.1855608
Topological Polar Surface Area52.7 Ų
Heavy Atom Count39
Formal Charge0
Complexity846
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T29184-01YM44778

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CatalogName
MBS5778843YM44781

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