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Lig3

CAT: 0931-T71941-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T71941-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1448034-06-7
Target
Others
Related Pathways
Others
Bioactivity
Lig3 is an inhibitor against high-risk strains of human papillomavirus (HPV) E6 oncoprotein.
Smiles
CN1C=C(C(O)CNC(=O)C(=O)NC2=CC(Cl)=CC=C2C#N)C2=CC=CC=C12
Molecular Formula
C20H17ClN4O3
Molecular Weight
396.83
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-2-(1-methyl-1H-indol-3-yl)ethyl]ethanediamide
CAS Number1448034-06-7
PubChem CID71788715
IUPAC NameN'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]oxamide
Molecular FormulaC20H17ClN4O3
Molecular Weight396.8
XLogP2.6
Topological Polar Surface Area107
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity636
SMILES
CN1C=C(C2=CC=CC=C21)C(CNC(=O)C(=O)NC3=C(C=CC(=C3)Cl)C#N)O
InChI
InChI=1S/C20H17ClN4O3/c1-25-11-15(14-4-2-3-5-17(14)25)18(26)10-23-19(27)20(28)24-16-8-13(21)7-6-12(16)9-22/h2-8,11,18,26H,10H2,1H3,(H,23,27)(H,24,28)
InChIKey
ZDFGJGBQQUFNAY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N'-(5-chloro-2-cyanophenyl)-N-[2-hydroxy-2-(1-methyl-1H-indol-3-yl)ethyl]ethanediamide
CAS: 1448034-06-7
CID: 71788715
Formula: C20H17ClN4O3
MW: 396.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.8
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass396.0989181
Monoisotopic Mass396.0989181
Topological Polar Surface Area107 Ų
Heavy Atom Count28
Formal Charge0
Complexity636
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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