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CPD26

CAT: 0931-T69252-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T69252-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
438228-64-9
Target
Others
Related Pathways
Others
Bioactivity
CPD26 is a novel non-RBD binding modulator to inhibit SARS-CoV-2 by prohibiting the conformational change of the spike (S) protein.
Smiles
C(O)(=O)C1=CC(C23CC4CC(C2)CC(C3)C4)=NC5=C1C=C(C)C=C5
Molecular Formula
C21H23NO2
Molecular Weight
321.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Adamantanyl-6-methylquinoline-4-carboxylic acid
CAS Number438228-64-9
PubChem CID3423619
IUPAC Name2-(1-adamantyl)-6-methylquinoline-4-carboxylic acid
Molecular FormulaC21H23NO2
Molecular Weight321.4
XLogP5
Topological Polar Surface Area50.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity489
SMILES
CC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C21H23NO2/c1-12-2-3-18-16(4-12)17(20(23)24)8-19(22-18)21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,8,13-15H,5-7,9-11H2,1H3,(H,23,24)
InChIKey
NDZJPFUIKBRVNM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Adamantanyl-6-methylquinoline-4-carboxylic acid
CAS: 438228-64-9
CID: 3423619
Formula: C21H23NO2
MW: 321.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight321.4
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass321.172878976
Monoisotopic Mass321.172878976
Topological Polar Surface Area50.2 Ų
Heavy Atom Count24
Formal Charge0
Complexity489
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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