2-[[5-Chloranyl-2-(Oxan-4-Ylamino)pyridin-4-Yl]amino]-N-Methyl-Benzamide
Inhibitor information
- CovInDB Inhibitor
- CI001552
- Name
- 2-[[5-Chloranyl-2-(Oxan-4-Ylamino)pyridin-4-Yl]amino]-N-Methyl-Benzamide
- Molecular Formula
- C18H21ClN4O2
- Molecular Weight
- 360.8 g/mol
- Structure
-
- IUPAC Name
- 2-[[5-chloro-2-(tetrahydropyran-4-ylamino)-4-pyridyl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C18H21ClN4O2/c1-20-18(24)13-4-2-3-5-15(13)23-16-10-17(21-11-14(16)19)22-12-6-8-25-9-7-12/h2-5,10-12H,6-9H2,1H3,(H,20,24)(H2,21,22,23)
- InChI Key
- OYYNQAPQYQZOFQ-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)c1ccccc1Nc1cc(NC2CCOCC2)ncc1Cl
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
360.8 g/mol
Computed by RDKit
- logP
-
3.37
Computed by ALOGPS
- logS
-
-4.2
Computed by ALOGPS
- Heavy Atom Count
-
25
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
75.28 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | 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.