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SSI-4

CAT: 0931-T79262-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T79262-02Size:50 mg
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CAS Number
1875084-68-6
Target
Stearoyl-CoA Desaturase (SCD)
Related Pathways
Metabolism
Bioactivity
SSI-4 is a Stearoyl CoA desaturase 1 (SCD1) inhibitor that can be labeled with carbon-11 (11C) for use as a ligand in small animal in vivo PET/CT imaging studies of SCD1 [1].
Smiles
N(C(=O)N1CCC(OC2=C(Cl)C=CC=C2)CC1)C3=CC(C(NC)=O)=CC=N3
Molecular Formula
C19H21ClN4O3
Molecular Weight
388.85
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[[4-(2-chlorophenoxy)piperidine-1-carbonyl]amino]-N-methylpyridine-4-carboxamide

SCD1 Inhibitor MTI-301 is an orally bioavailable stearoyl-CoA desaturase 1 (SCD1) inhibitor, with potential antineoplastic and immunomodulating activities. Upon oral administration, SCD1 inhibitor MTI-301 targets, binds to the saturated fatty acid (SFA) pocket and inhibits the activity of SCD1, thereby preventing the oxidation of SFAs to monounsaturated fatty acids (MUFAs). This prevents fatty acid synthesis in cancer cells and the fatty acid-mediated promotion of tumor growth, metastasis and drug resistance. This leads to endoplasmic reticulum (ER) stress and induces apoptotic cell death. Inhibition of SCD1 may also activate the adaptive immune response and may promote T-cell-mediated tumor immune responses. In addition, MTI-301 may sensitize cancers to immune checkpoint inhibitors. SCD1, an enzyme converting SFAs to MUFAs, promotes fatty acid synthesis in cancer cells and is upregulated in certain types of cancer. SCD1 plays a key role in tumor immunosuppression.

CAS Number1875084-68-6
PubChem CID118884425
IUPAC Name2-[[4-(2-chlorophenoxy)piperidine-1-carbonyl]amino]-N-methylpyridine-4-carboxamide
Molecular FormulaC19H21ClN4O3
Molecular Weight388.8
XLogP2.5
Topological Polar Surface Area83.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity513
SMILES
CNC(=O)C1=CC(=NC=C1)NC(=O)N2CCC(CC2)OC3=CC=CC=C3Cl
InChI
InChI=1S/C19H21ClN4O3/c1-21-18(25)13-6-9-22-17(12-13)23-19(26)24-10-7-14(8-11-24)27-16-5-3-2-4-15(16)20/h2-6,9,12,14H,7-8,10-11H2,1H3,(H,21,25)(H,22,23,26)
InChIKey
WGKHWTRLHPIUGS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[[4-(2-chlorophenoxy)piperidine-1-carbonyl]amino]-N-methylpyridine-4-carboxamide
CAS: 1875084-68-6
CID: 118884425
Formula: C19H21ClN4O3
MW: 388.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.8
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass388.1302182
Monoisotopic Mass388.1302182
Topological Polar Surface Area83.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity513
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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