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CDD-1845

CAT: 0931-T79346-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T79346-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2894104-50-6
Target
SARS-CoV
Related Pathways
Microbiology/Virology
Bioactivity
CDD-1845, a non-covalent, non-peptide inhibitor, exhibits potent inhibition of SARS-CoV-2 M^pro with a K_i value of 3 nM. Additionally, CDD-1845 is effective against M^pro variants ΔP168, A173V, and the combined ΔP168/A173V variant [1].
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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