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Antiviral agent 27

CAT: 0804-HY-149217Size: 1 EachDry Ice: NoHazardous: No
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Description
Antiviral agent 27 (Compound 12) has notable activity against the Ebola virus (EC50: 14 nM) [1].
CAS Number
2270947-36-7
UNSPSC
12352005
Target
Filovirus
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antiviral-agent-27.html
Solubility
10 mM in DMSO
Smiles
C[C@]1(C2)C[C@]3(C(N[C@H]4CC[C@H](N)CC4)=O)C[C@](C[C@H]2C3)(C5=CC=CC=C5)C1
Molecular Formula
C24H34N2O
Molecular Weight
366.54
References & Citations
[1]Alexander E. Pashenko, et al. Scale-Up Synthesis of 1-Methyladamantane and Its Functionalization as a Key Point for Promising Antiviral Agents. Org. Process Res. Dev. 2023, 27, 3, 477-487
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(1S,3R,5R,7S)-N-(trans-4-aminocyclohexyl)-3-methyl-5-phenyltricyclo[3.3.1.1~3,7~]decane-1-carboxamide
CAS Number2270947-36-7
PubChem CID145704644
IUPAC Name(1S,3R,5R,7S)-N-(4-aminocyclohexyl)-3-methyl-5-phenyladamantane-1-carboxamide
Molecular FormulaC24H34N2O
Molecular Weight366.5
XLogP4.4
Topological Polar Surface Area55.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity591
SMILES
C[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)NC4CCC(CC4)N)C5=CC=CC=C5
InChI
InChI=1S/C24H34N2O/c1-22-11-17-12-23(14-22,18-5-3-2-4-6-18)16-24(13-17,15-22)21(27)26-20-9-7-19(25)8-10-20/h2-6,17,19-20H,7-16,25H2,1H3,(H,26,27)/t17-,19?,20?,22+,23+,24-/m0/s1
InChIKey
TZNRCHUCVIMHIH-NYNXKCSLSA-N
Chemical Structure
2D Structure
2D structure of (1S,3R,5R,7S)-N-(trans-4-aminocyclohexyl)-3-methyl-5-phenyltricyclo[3.3.1.1~3,7~]decane-1-carboxamide
CAS: 2270947-36-7
CID: 145704644
Formula: C24H34N2O
MW: 366.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.5
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass366.267113712
Monoisotopic Mass366.267113712
Topological Polar Surface Area55.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity591
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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