SKI2496

CAT: 0931-T28795-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T28795-03Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1308378-95-1

Target

ERK, Others, GNRH Receptor

Related Pathways

GPCR/G Protein, Others, MAPK

Bioactivity

SKI2496 is a potent and orally bioavailableantagonist of Gonadotropin-Releasing Hormone Receptor (hGnRHR IC50 = 0.46 nM; max. LH inh. inh. (%, h) = 84%, 12h; LH inh. (24h) = 76%.) . SKI2496 exhibits more selective antagonistic activity toward the human GnRH receptors over the GnRHRs in monkeys and rats.

Smiles

CC1=C(C(=O)N(C[C@H](NCCCC(O)=O)C2=CC=CC=C2)C(=O)N1CC3=C(C(F)(F)F)C=CC=C3F)N4CCN(CC=5OC(C(F)(F)F)=CC5)CC4

Molecular Formula

C35H36F7N5O5

Molecular Weight

739.68

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

CID 87285768

CAS Number	1308378-95-1
PubChem CID	87285768
IUPAC Name	4-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
Molecular Formula	C35H36F7N5O5
Molecular Weight	739.7
XLogP	2.6
Topological Polar Surface Area	110
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	13
Heavy Atom Count	52
Formal Charge	0
Complexity	1290

SMILES

CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)C[C@@H](C3=CC=CC=C3)NCCCC(=O)O)N4CCN(CC4)CC5=CC=C(O5)C(F)(F)F

InChI

InChI=1S/C35H36F7N5O5/c1-22-31(45-17-15-44(16-18-45)19-24-12-13-29(52-24)35(40,41)42)32(50)47(21-28(23-7-3-2-4-8-23)43-14-6-11-30(48)49)33(51)46(22)20-25-26(34(37,38)39)9-5-10-27(25)36/h2-5,7-10,12-13,28,43H,6,11,14-21H2,1H3,(H,48,49)/t28-/m0/s1

InChIKey

JLKXURLUTOXXPN-NDEPHWFRSA-N

Chemical Structure

2D Structure

CAS: 1308378-95-1

CID: 87285768

Formula: C35H36F7N5O5

MW: 739.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	739.7
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	13
Exact Mass	739.26046640
Monoisotopic Mass	739.26046640
Topological Polar Surface Area	110 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1290
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

Alternative Products

Catalog	Name
MBS5778466	SKI2496

SKI2496

Chemical Information

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