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CDD-1845

CAT: 0013-GTR19231201-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231201-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CDD-1845 is a potent, non-covalent small-molecule inhibitor of SARS-CoV-2 main protease (Mpro), demonstrating low nanomolar activity (Ki=3 nM) against wild-type and key mutant variants including ΔP168 and A173V. This compound is a valuable research tool for studying coronavirus replication and for the development of antiviral therapeutics in biochemical and cellular assays.
CAS Number
2894104-50-6
Field of Research
Infectious Disease & Virology
Smiles
C (CCC (NC) =O) N1C=2C (N=C1C=3C4=C (C=NC3) C=CC=C4) =CC=CC2C (N[C@@H] (C) C5=CC6=C (C=C5) C=CC=C6) =O
Molecular Formula
C34H31N5O2
Molecular Weight
541.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
CAS Number2894104-50-6
PubChem CID168431763
IUPAC Name2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide
Molecular FormulaC34H31N5O2
Molecular Weight541.6
XLogP5.2
Topological Polar Surface Area88.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity898
SMILES
C[C@@H](C1=CC2=CC=CC=C2C=C1)NC(=O)C3=C4C(=CC=C3)N=C(N4CCCC(=O)NC)C5=CN=CC6=CC=CC=C65
InChI
InChI=1S/C34H31N5O2/c1-22(24-17-16-23-9-3-4-10-25(23)19-24)37-34(41)28-13-7-14-30-32(28)39(18-8-15-31(40)35-2)33(38-30)29-21-36-20-26-11-5-6-12-27(26)29/h3-7,9-14,16-17,19-22H,8,15,18H2,1-2H3,(H,35,40)(H,37,41)/t22-/m0/s1
InChIKey
CTPLSMAVLSTZPJ-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of (2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
CAS: 2894104-50-6
CID: 168431763
Formula: C34H31N5O2
MW: 541.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight541.6
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass541.24777525
Monoisotopic Mass541.24777525
Topological Polar Surface Area88.9 Ų
Heavy Atom Count41
Formal Charge0
Complexity898
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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