N-[3-[[4-chloro-6-[4-(2-methoxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006185
- Name
- N-[3-[[4-chloro-6-[4-(2-methoxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
- Molecular Formula
- C21H21ClN6O3
- Molecular Weight
- 440.1363662 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[4-chloro-6-[4-(2-methoxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C21H21ClN6O3/c1-3-18(29)23-15-5-4-6-16(13-15)25-21-27-19(22)26-20(28-21)24-14-7-9-17(10-8-14)31-12-11-30-2/h3-10,13H,1,11-12H2,2H3,(H,23,29)(H2,24,25,26,27,28)
- InChI Key
- QKTHDHQXJWHWEL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Nc2nc(Cl)nc(Nc3ccc(OCCOC)cc3)n2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
440.1363662 g/mol
Computed by RDKit
- logP
-
4.397
Computed by ALOGPS
- logS
-
-6.223
Computed by ALOGPS
- Heavy Atom Count
-
31
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
-
10
Computed by RDKit
- Topological Polar Surface Area
-
110.29 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.