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CDD-1819

CAT: 0013-GTR19231224-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231224-01Size:50 mg
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Description
CDD-1819 is a potent, non-covalent small-molecule inhibitor of the SARS-CoV-2 main protease (Mpro), with a Ki of 5 nM. It maintains efficacy against key Mpro variants including ΔP168 and A173V, making it a valuable tool for antiviral mechanism studies and in vitro drug discovery research.
CAS Number
2894104-40-4
Field of Research
Infectious Disease & Virology
Smiles
C (N[C@@H] (C) C1=CC2=C (C=C1) C=CC=C2) (=O) C3=C4N (C (=NC4=CC=C3) C=5C6=C (C=NC5) C=CC=C6) [C@@H]7C[C@@H] (C (NC) =O) C7
Molecular Formula
C35H31N5O2
Molecular Weight
553.65
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
CAS Number2894104-40-4
PubChem CID166594731
IUPAC Name2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide
Molecular FormulaC35H31N5O2
Molecular Weight553.7
XLogP5.4
Topological Polar Surface Area88.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count42
Formal Charge0
Complexity969
SMILES
C[C@@H](C1=CC2=CC=CC=C2C=C1)NC(=O)C3=C4C(=CC=C3)N=C(N4C5CC(C5)C(=O)NC)C6=CN=CC7=CC=CC=C76
InChI
InChI=1S/C35H31N5O2/c1-21(23-15-14-22-8-3-4-9-24(22)16-23)38-35(42)29-12-7-13-31-32(29)40(27-17-26(18-27)34(41)36-2)33(39-31)30-20-37-19-25-10-5-6-11-28(25)30/h3-16,19-21,26-27H,17-18H2,1-2H3,(H,36,41)(H,38,42)/t21-,26?,27?/m0/s1
InChIKey
YXZCMQAWBHCPMS-HTFLBPPUSA-N
Chemical Structure
2D Structure
2D structure of (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
CAS: 2894104-40-4
CID: 166594731
Formula: C35H31N5O2
MW: 553.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.7
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass553.24777525
Monoisotopic Mass553.24777525
Topological Polar Surface Area88.9 Ų
Heavy Atom Count42
Formal Charge0
Complexity969
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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