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SIMR-2418

CAT: 0013-GTR19210478-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210478-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SIMR-2418 is a small molecule inhibitor of the SARS-CoV-2 protease, demonstrating an IC50 of 20.7 μM. This compound is a research tool for studying viral replication mechanisms in vitro and is applicable in antiviral and infectious disease research fields.
CAS Number
2694123-92-5
Smiles
C (S (=O) (=O) [O-]) (F) (F) F.N (C (C) (C) C) C=1N2C (=[N+]3C1CO[C@@]4 (C) [C@@]3 (CC (=O) C=C4) [H]) SC (=C2C5=CC=C (OC) C=C5) C6=CC=C (OC) C=C6
Molecular Formula
C32H34F3N3O7S2
Molecular Weight
693.75
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,7R)-11-(tert-butylamino)-13,14-bis(4-methoxyphenyl)-7-methyl-8-oxa-15-thia-1-aza-12-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-5,10,12(16),13-tetraen-4-one;trifluoromethanesulfonate
CAS Number2694123-92-5
PubChem CID172652789
IUPAC Name(2S,7R)-11-(tert-butylamino)-13,14-bis(4-methoxyphenyl)-7-methyl-8-oxa-15-thia-1-aza-12-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-5,10,12(16),13-tetraen-4-one;trifluoromethanesulfonate
Molecular FormulaC32H34F3N3O7S2
Molecular Weight693.8
Topological Polar Surface Area160
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count47
Formal Charge0
Complexity1070
SMILES
C[C@@]12C=CC(=O)C[C@@H]1N3C(=C([N+]4=C3SC(=C4C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)NC(C)(C)C)CO2.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C31H34N3O4S.CHF3O3S/c1-30(2,3)32-28-24-18-38-31(4)16-15-21(35)17-25(31)33(24)29-34(28)26(19-7-11-22(36-5)12-8-19)27(39-29)20-9-13-23(37-6)14-10-20;2-1(3,4)8(5,6)7/h7-16,25,32H,17-18H2,1-6H3;(H,5,6,7)/q+1;/p-1/t25-,31+;/m0./s1
InChIKey
RQYCILRAPVZVCZ-FEKQMUGNSA-M
Chemical Structure
2D Structure
2D structure of (2S,7R)-11-(tert-butylamino)-13,14-bis(4-methoxyphenyl)-7-methyl-8-oxa-15-thia-1-aza-12-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-5,10,12(16),13-tetraen-4-one;trifluoromethanesulfonate
CAS: 2694123-92-5
CID: 172652789
Formula: C32H34F3N3O7S2
MW: 693.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight693.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass693.17902727
Monoisotopic Mass693.17902727
Topological Polar Surface Area160 Ų
Heavy Atom Count47
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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