N-[3-[[6-[4-(2-aminoethyl)anilino]-3-chloro-2-pyridyl]oxy]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005445
- Name
- N-[3-[[6-[4-(2-aminoethyl)anilino]-3-chloro-2-pyridyl]oxy]phenyl]prop-2-enamide
- Molecular Formula
- C22H21ClN4O2
- Molecular Weight
- 408.1353036 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[6-[4-(2-aminoethyl)anilino]-3-chloro-2-pyridyl]oxy]phenyl]prop-2-enamide
- InChI
- InChI=1S/C22H21ClN4O2/c1-2-21(28)26-17-4-3-5-18(14-17)29-22-19(23)10-11-20(27-22)25-16-8-6-15(7-9-16)12-13-24/h2-11,14H,1,12-13,24H2,(H,25,27)(H,26,28)
- InChI Key
- OPPORAPDJMQHCS-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CCN)cc3)ccc2Cl)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
408.1353036 g/mol
Computed by RDKit
- logP
-
4.313
Computed by ALOGPS
- logS
-
-6.504
Computed by ALOGPS
- Heavy Atom Count
-
29
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
-
8
Computed by RDKit
- Topological Polar Surface Area
-
89.27 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.