NK3R-IN-1

CAT: 0931-T78757-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T78757-01Size:5 mg

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CAS Number

2854331-14-7

Target

Neurokinin receptor

Related Pathways

Neuroscience, GPCR/G Protein

Bioactivity

NK3R-IN-1 (compound 16x), an orally active imidazolepiperazine derivative, functions as a Neurokinin Receptor NK3R inhibitor and has been demonstrated to reduce blood luteinizing hormone concentrations in an ovariectomy (OVX) model [1].

Smiles

C[C@@H]1C=2N(C(=NC2)C=3SN=C(C)N3)CCN1C(=O)C4=CC=C(F)C=C4

Molecular Formula

C17H16FN5OS

Molecular Weight

357.41

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

NK3R-IN-1

CAS Number	2854331-14-7
PubChem CID	166082308
IUPAC Name	(4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
Molecular Formula	C17H16FN5OS
Molecular Weight	357.4
XLogP	2.1
Topological Polar Surface Area	92.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	25
Formal Charge	0
Complexity	503

SMILES

C[C@@H]1C2=CN=C(N2CCN1C(=O)C3=CC=C(C=C3)F)C4=NC(=NS4)C

InChI

InChI=1S/C17H16FN5OS/c1-10-14-9-19-15(16-20-11(2)21-25-16)23(14)8-7-22(10)17(24)12-3-5-13(18)6-4-12/h3-6,9-10H,7-8H2,1-2H3/t10-/m1/s1

InChIKey

NGYCJCKQJNBHTQ-SNVBAGLBSA-N

Chemical Structure

2D Structure

CAS: 2854331-14-7

CID: 166082308

Formula: C17H16FN5OS

MW: 357.4

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	357.4
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	357.10595949
Monoisotopic Mass	357.10595949
Topological Polar Surface Area	92.2 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	503
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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T39182	1-Bromo-1,1-dichloroacetone
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T211817-01	C22:1 1-Deoxyceramide (m18:1/22:1)
T209355-01	Bfl-1-IN-1

Alternative Products

Catalog	Name
MBS5820419	NK3R-IN-1
402612-01	NK3R
70R-30997	NK3R antibody
DF4997-BP	NK3R Peptide
GTR19263254-01	NK3R-IN-2

NK3R-IN-1

Chemical Information

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