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Dutacatib

CAT: 0013-GTR19234197-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234197-01Size:25 mg
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Description
Dutacatib is a dual inhibitor of SARS-CoV-2 3CL protease and cathepsin K, providing antiviral research applications and potential utility in models of cancer-induced bone disease for in vitro and in vivo experimental studies.
CAS Number
501000-36-8
Field of Research
Infectious Disease & Virology, Protein Biochemistry
Smiles
N#CC1=NC=C (C (=N1) NCC (C) (C) C) CNC (=O) C2=CC=C (C=C2) N3CCN (C) CC3
Molecular Formula
C23H31N7O
Molecular Weight
421.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dutacatib

Dutacatib is a small molecule drug. The usage of the INN stem '-catib' in the name indicates that Dutacatib is a cathepsin inhibitor. Dutacatib has a monoisotopic molecular weight of 421.26 Da.

CAS Number501000-36-8
PubChem CID11560842
IUPAC NameN-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide
Molecular FormulaC23H31N7O
Molecular Weight421.5
XLogP3.6
Topological Polar Surface Area97.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity624
SMILES
CC(C)(C)CNC1=NC(=NC=C1CNC(=O)C2=CC=C(C=C2)N3CCN(CC3)C)C#N
InChI
InChI=1S/C23H31N7O/c1-23(2,3)16-27-21-18(14-25-20(13-24)28-21)15-26-22(31)17-5-7-19(8-6-17)30-11-9-29(4)10-12-30/h5-8,14H,9-12,15-16H2,1-4H3,(H,26,31)(H,25,27,28)
InChIKey
IRWDVLZZYSYUAI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dutacatib
CAS: 501000-36-8
CID: 11560842
Formula: C23H31N7O
MW: 421.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.5
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass421.25900864
Monoisotopic Mass421.25900864
Topological Polar Surface Area97.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity624
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T88019-01Dutacatib

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