2-cyano-N-[2-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]-2-oxo-ethyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI006036
- Name
- 2-cyano-N-[2-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]-2-oxo-ethyl]acetamide
- Molecular Formula
- C19H18N8O2
- Molecular Weight
- 390.1552718 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-[2-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]-2-oxo-ethyl]acetamide
- InChI
- InChI=1S/C19H18N8O2/c1-27-11-15(9-24-27)25-17-8-16(22-12-23-17)13-3-2-4-14(7-13)26-19(29)10-21-18(28)5-6-20/h2-4,7-9,11-12H,5,10H2,1H3,(H,21,28)(H,26,29)(H,22,23,25)
- InChI Key
- TZWDIXOVJWDFDR-UHFFFAOYSA-N
- Canonical SMILES
- 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
-
390.1552718 g/mol
Computed by RDKit
- logP
-
0.984
Computed by ALOGPS
- logS
-
-3.704
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
137.62 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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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.