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PDEδ/NAMPT IN-1

CAT: 0931-T207578-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T207578-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2976498-55-0
Target
Ras, NAMPT, Apoptosis, PDE, Kras
Related Pathways
Apoptosis, MAPK, Metabolism
Bioactivity
PDEδ/NAMPT IN-1 (Compound 17d) is a dual inhibitor targeting phosphodiesterase 6 (PDE6) with a dissociation constant (KD) of 0.410 nM and nicotinamide phosphoribosyltransferase (NAMPT) with an inhibitory concentration (IC50) of 2.21 nM. It disrupts KRAS-related signaling by inhibiting NAMPT's role in the synthesis of nicotinamide adenine dinucleotide (NAD+), consequently inducing apoptosis in pancreatic cancer cells with KRAS mutations. This compound holds potential for research in KRAS-mutant pancreatic cancer.
Smiles
O=C(NC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=C(OC)C=C2)C3CCCC3)NCC=4C=NC=CC4
Molecular Formula
C26H30N4O4S
Molecular Weight
494.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pde|anampt IN-1
CAS Number2976498-55-0
PubChem CID176514761
IUPAC Name1-[4-[cyclopentyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
Molecular FormulaC26H30N4O4S
Molecular Weight494.6
XLogP3.2
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity752
SMILES
COC1=CC=C(C=C1)CN(C2CCCC2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)NCC4=CN=CC=C4
InChI
InChI=1S/C26H30N4O4S/c1-34-24-12-8-20(9-13-24)19-30(23-6-2-3-7-23)35(32,33)25-14-10-22(11-15-25)29-26(31)28-18-21-5-4-16-27-17-21/h4-5,8-17,23H,2-3,6-7,18-19H2,1H3,(H2,28,29,31)
InChIKey
PUYQBFOBGRNWMC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pde|anampt IN-1
CAS: 2976498-55-0
CID: 176514761
Formula: C26H30N4O4S
MW: 494.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.6
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass494.19877662
Monoisotopic Mass494.19877662
Topological Polar Surface Area109 Ų
Heavy Atom Count35
Formal Charge0
Complexity752
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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