N-[2-[[5-Chloro-2-(oxan-4-ylamino)pyridin-4-yl]amino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001763
- Name
- N-[2-[[5-Chloro-2-(oxan-4-ylamino)pyridin-4-yl]amino]phenyl]prop-2-enamide
- Molecular Formula
- C19H21ClN4O2
- Molecular Weight
- 372.8 g/mol
- Structure
-
- IUPAC Name
- N-[2-[[5-chloro-2-(tetrahydropyran-4-ylamino)-4-pyridyl]amino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C19H21ClN4O2/c1-2-19(25)24-16-6-4-3-5-15(16)23-17-11-18(21-12-14(17)20)22-13-7-9-26-10-8-13/h2-6,11-13H,1,7-10H2,(H,24,25)(H2,21,22,23)
- InChI Key
- FMRKLDKWLQDFQY-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccccc1Nc1cc(NC2CCOCC2)ncc1Cl
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
372.8 g/mol
Computed by RDKit
- logP
-
4.09
Computed by ALOGPS
- logS
-
-4.48
Computed by ALOGPS
- Heavy Atom Count
-
26
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
-
6
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.