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Smurf-1 modulator CMP Example 20

CAT: 0931-T83629-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T83629-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1825371-51-4
Target
E1/E2/E3 Enzyme, Others
Related Pathways
Others, Ubiquitination
Purity
0.9988
Bioactivity
Smurf-1 modulator CMP Example 20 (Smurf-1-IN-20) is a potent Smurf-1 modulator.
Smiles
O=C1N(N(C)C(C)=C1NC(=O)C=2C(C)=C(ON2)[C@H]3[C@H](C)OC(C)(C)CO3)C4CCCCC4
Molecular Formula
C23H34N4O5
Molecular Weight
446.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Smurf1 modulator-1
CAS Number1825371-51-4
PubChem CID118511179
IUPAC NameN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[(2R,3S)-3,5,5-trimethyl-1,4-dioxan-2-yl]-1,2-oxazole-3-carboxamide
Molecular FormulaC23H34N4O5
Molecular Weight446.5
XLogP2.8
Topological Polar Surface Area97.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity778
SMILES
C[C@H]1[C@@H](OCC(O1)(C)C)C2=C(C(=NO2)C(=O)NC3=C(N(N(C3=O)C4CCCCC4)C)C)C
InChI
InChI=1S/C23H34N4O5/c1-13-17(25-32-19(13)20-15(3)31-23(4,5)12-30-20)21(28)24-18-14(2)26(6)27(22(18)29)16-10-8-7-9-11-16/h15-16,20H,7-12H2,1-6H3,(H,24,28)/t15-,20+/m0/s1
InChIKey
LVDRKBFVIUBIBB-MGPUTAFESA-N
Chemical Structure
2D Structure
2D structure of Smurf1 modulator-1
CAS: 1825371-51-4
CID: 118511179
Formula: C23H34N4O5
MW: 446.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.5
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass446.25292020
Monoisotopic Mass446.25292020
Topological Polar Surface Area97.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity778
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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