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Chemical structure of (Trp⁷,β-Ala⁸)-Neurokinin A (4-10)

GA20318

(Trp⁷,β-Ala⁸)-Neurokinin A (4-10)

Also known as (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

R-486 (MEN10295), potent and selective NK-3 receptor antagonist, as demonstrated by antagonism against neurokinin B on the NK-3 receptor of the rat portal vein

ChemicalCAS132041-95-3MW868.02FormulaC41H57N9O10S
CAS number
132041-95-3
Molecular weight
868.02
Formula
C41H57N9O10S
Solubility
Soluble in DMSO
InChIKey
VCOJTYHIRISXJZ-AOUUIGKNSA-N
Catalogue number
GA20318
Brand
GLPBIO
Computed properties PubChem CID 101609115 · XLogP -2.3 · TPSA 342 Ų · H-bond donors 11
XLogP
-2.3
TPSA
342 Ų
H-bond donors
11
H-bond acceptors
12
Rotatable bonds
26
Heavy atoms
61

SMILES CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CCNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N

Computed descriptors from PubChem (CID 101609115), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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