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Nec-3a

CAT: 0931-T73521-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T73521-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1504558-72-8
Target
Others, RIP kinase
Related Pathways
Apoptosis, Others, NF-κB
Bioactivity
Nec-3a, an analogue of Necrostatin-3, acts as a RIP1 inhibitor with an inhibition concentration (IC50) of 0.44 μM. This compound successfully impedes the autophosphorylation activity within the RIP1 kinase domain.
Smiles
C(CO)(=O)N1[C@@H]([C@]2(C(=N1)C=3C(CC2)=CC=C(OC)C3)[H])C4=CC(F)=C(OC(F)(F)F)C=C4
Molecular Formula
C21H18F4N2O4
Molecular Weight
438.37
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-((3S,3aS)-3-(3-Fluoro-4-(trifluoromethoxy)phenyl)-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl)-2-hydroxyethanone
CAS Number1504558-72-8
PubChem CID78225511
IUPAC Name1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone
Molecular FormulaC21H18F4N2O4
Molecular Weight438.4
XLogP3.7
Topological Polar Surface Area71.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity703
SMILES
COC1=CC2=C(CC[C@@H]3C2=NN([C@@H]3C4=CC(=C(C=C4)OC(F)(F)F)F)C(=O)CO)C=C1
InChI
InChI=1S/C21H18F4N2O4/c1-30-13-5-2-11-3-6-14-19(15(11)9-13)26-27(18(29)10-28)20(14)12-4-7-17(16(22)8-12)31-21(23,24)25/h2,4-5,7-9,14,20,28H,3,6,10H2,1H3/t14-,20-/m1/s1
InChIKey
RPGVJSZQQKMKSB-JLTOFOAXSA-N
Chemical Structure
2D Structure
2D structure of 1-((3S,3aS)-3-(3-Fluoro-4-(trifluoromethoxy)phenyl)-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl)-2-hydroxyethanone
CAS: 1504558-72-8
CID: 78225511
Formula: C21H18F4N2O4
MW: 438.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.4
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass438.12026971
Monoisotopic Mass438.12026971
Topological Polar Surface Area71.4 Ų
Heavy Atom Count31
Formal Charge0
Complexity703
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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