2-cyano-N-[2-[3-[6-[[1-[2-(methylamino)-2-oxo-ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]-2-oxo-ethyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI006042
- Name
- 2-cyano-N-[2-[3-[6-[[1-[2-(methylamino)-2-oxo-ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]-2-oxo-ethyl]acetamide
- Molecular Formula
- C21H21N9O3
- Molecular Weight
- 447.1767355 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-[2-[3-[6-[[1-[2-(methylamino)-2-oxo-ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]-2-oxo-ethyl]acetamide
- InChI
- InChI=1S/C21H21N9O3/c1-23-21(33)12-30-11-16(9-27-30)28-18-8-17(25-13-26-18)14-3-2-4-15(7-14)29-20(32)10-24-19(31)5-6-22/h2-4,7-9,11,13H,5,10,12H2,1H3,(H,23,33)(H,24,31)(H,29,32)(H,25,26,28)
- InChI Key
- WRMZQLBGMOYYOR-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)Cn1cc(Nc2cc(-c3cccc(NC(=O)CNC(=O)CC#N)c3)ncn2)cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
447.1767355 g/mol
Computed by RDKit
- logP
-
0.469
Computed by ALOGPS
- logS
-
-3.131
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
166.72 Å2
Computed by RDKit
3D Structure
targets
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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.