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CDD-1845

CAT: 0804-HY-155144-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-155144-02Size:10 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 non-covalent and non-peptide potent SARS-CoV-2 Mpro inhibitor with a Ki of 3 nM. CDD-1845 also inhibits ΔP168, A173V, and ΔP168/A173V Mpro variants[1].
CAS Number
2894104-50-6
UNSPSC
12352005
Target
SARS-CoV
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/cdd-1845.html
Purity
99.60
Solubility
DMSO : ≥ 100 mg/mL
Smiles
O=C(NC)CCCN1C(C2=C(C=CC=C3)C3=CN=C2)=NC4=C1C(C(N[C@@H](C)C5=CC=C(C=CC=C6)C6=C5)=O)=CC=C4
Molecular Formula
C34H31N5O2
Molecular Weight
541.64
References & Citations
[1]Ravikumar Jimmidi, et al. DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors. Commun Chem. 2023 Aug 4;6 (1) :164.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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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