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GR-71251

CAT: 0013-GTR19208314-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208314-03Size:100 mg
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Description
GR-71251 is a selective antagonist of the tachykinin NK1 receptor. It is a valuable research tool for investigating the role of substance P in pain transmission, inflammation, and emesis, with applications in both in vitro binding assays and in vivo preclinical models.
CAS Number
127493-01-0
Smiles
C ([C@H] (CC1=CC=CC=C1) NC ([C@H] (CC2=CC=CC=C2) NC ([C@@H] (NC ([C@@H] (NC (=O) [C@H]3N (C ([C@@H] (NC (=O) [C@H]4N (C ([C@H] (CCCNC (=N) N) N) =O) CCC4) CCCCN) =O) CCC3) CCC (N) =O) =O) CCC (N) =O) =O) =O) (=O) N5[C@@]6 (C (=O) N ([C@H] (C (N[C@@H] (CC=7C=8C (NC7) =CC=CC8) C (N) =O) =O) CC (C) C) CC6) CCC5
Molecular Formula
C74H105N19O13
Molecular Weight
1468.74
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

GR 71251

tachykinin receptor antagonist

CAS Number127493-01-0
PubChem CID25079058
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Molecular FormulaC74H105N19O13
Molecular Weight1468.7
XLogP-0.4
Topological Polar Surface Area517
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count39
Heavy Atom Count106
Formal Charge0
Complexity3110
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N)N3CC[C@]4(C3=O)CCCN4C(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CCCCN)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C74H105N19O13/c1-44(2)39-59(68(102)87-54(62(79)96)42-47-43-83-50-23-10-9-21-48(47)50)92-38-32-74(72(92)106)31-16-37-93(74)71(105)56(41-46-19-7-4-8-20-46)89-65(99)55(40-45-17-5-3-6-18-45)88-64(98)51(27-29-60(77)94)84-63(97)52(28-30-61(78)95)85-66(100)58-26-15-36-91(58)70(104)53(24-11-12-33-75)86-67(101)57-25-14-35-90(57)69(103)49(76)22-13-34-82-73(80)81/h3-10,17-21,23,43-44,49,51-59,83H,11-16,22,24-42,75-76H2,1-2H3,(H2,77,94)(H2,78,95)(H2,79,96)(H,84,97)(H,85,100)(H,86,101)(H,87,102)(H,88,98)(H,89,99)(H4,80,81,82)/t49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,74-/m0/s1
InChIKey
HUFYSTDJMGIFCD-ZUJDVMCGSA-N
Chemical Structure
2D Structure
2D structure of GR 71251
CAS: 127493-01-0
CID: 25079058
Formula: C74H105N19O13
MW: 1468.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1468.7
XLogP3-0.4
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count39
Exact Mass1467.81392448
Monoisotopic Mass1467.81392448
Topological Polar Surface Area517 Ų
Heavy Atom Count106
Formal Charge0
Complexity3110
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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