TKB245

CAT: 0013-GTR19218847-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19218847-03Size:100 mg

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Description

TKB245 is a potent small molecule inhibitor targeting the SARS-CoV-2 main protease (Mpro), effectively suppressing viral replication in vitro in VeroE6 cells. This compound is a valuable research tool for studying coronavirus protease function and for antiviral drug discovery efforts.

CAS Number

2892688-16-1

Field of Research

Infectious Disease & Virology

Smiles

C (N[C@H] (C (=O) C1=NC=2C (S1) =CC=CC2F) C[C@H]3C (=O) NCC3) (=O) [C@@H]4[C@@]5 ([C@@] (C5 (C) C) (CN4C ([C@@H] (NC (C (F) (F) F) =O) C (C) (C) C) =O) [H]) [H]

Molecular Formula

C30H35F4N5O5S

Molecular Weight

653.69

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

CAS Number	2892688-16-1
PubChem CID	166475687
IUPAC Name	(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Molecular Formula	C30H35F4N5O5S
Molecular Weight	653.7
XLogP	4.7
Topological Polar Surface Area	166
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Heavy Atom Count	45
Formal Charge	0
Complexity	1240

SMILES

CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C4=NC5=C(C=CC=C5S4)F)C

InChI

InChI=1S/C30H35F4N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-14-18(29(14,4)5)20(39)24(42)36-16(11-13-9-10-35-23(13)41)21(40)25-37-19-15(31)7-6-8-17(19)45-25/h6-8,13-14,16,18,20,22H,9-12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,14-,16-,18-,20-,22+/m0/s1

InChIKey

UGXSZZAITMURED-MCUUEWDYSA-N

Chemical Structure

2D Structure

CAS: 2892688-16-1

CID: 166475687

Formula: C30H35F4N5O5S

MW: 653.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	653.7
XLogP3	4.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	653.22950306
Monoisotopic Mass	653.22950306
Topological Polar Surface Area	166 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1240
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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GTR19258513-01	TKB272

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HY-149606-01	TKB245

TKB245

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