N-[3-[[6-[3-(aminomethyl)anilino]-3-chloro-2-pyridyl]oxy]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005444
- Name
- N-[3-[[6-[3-(aminomethyl)anilino]-3-chloro-2-pyridyl]oxy]phenyl]prop-2-enamide
- Molecular Formula
- C21H19ClN4O2
- Molecular Weight
- 394.1196535 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[6-[3-(aminomethyl)anilino]-3-chloro-2-pyridyl]oxy]phenyl]prop-2-enamide
- InChI
- InChI=1S/C21H19ClN4O2/c1-2-20(27)25-16-7-4-8-17(12-16)28-21-18(22)9-10-19(26-21)24-15-6-3-5-14(11-15)13-23/h2-12H,1,13,23H2,(H,24,26)(H,25,27)
- InChI Key
- CLEOVONGQOWYOP-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(CN)c3)ccc2Cl)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
394.1196535 g/mol
Computed by RDKit
- logP
-
4.291
Computed by ALOGPS
- logS
-
-6.137
Computed by ALOGPS
- Heavy Atom Count
-
28
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
-
7
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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.