(E)-N-[4-[3-Chloro-4-(6-methylpyridin-3-yl)oxyanilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001691
- Name
- (E)-N-[4-[3-Chloro-4-(6-methylpyridin-3-yl)oxyanilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
- Molecular Formula
- C28H28ClFN6O3
- Molecular Weight
- 551 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-[3-chloro-4-[(6-methyl-3-pyridyl)oxy]anilino]-7-ethoxy-quinazolin-6-yl]-4-(dimethylamino)-2-fluoro-but-2-enamide
- InChI
- InChI=1S/C28H28ClFN6O3/c1-5-38-26-14-23-20(13-24(26)35-28(37)22(30)10-11-36(3)4)27(33-16-32-23)34-18-7-9-25(21(29)12-18)39-19-8-6-17(2)31-15-19/h6-10,12-16H,5,11H2,1-4H3,(H,35,37)(H,32,33,34)/b22-10+
- InChI Key
- DJAMFWBXWBHEQD-LSHDLFTRSA-N
- Canonical SMILES
- CCOc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(Cl)c3)c2cc1NC(=O)/C(F)=C\CN(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
551 g/mol
Computed by RDKit
- logP
-
5.1
Computed by ALOGPS
- logS
-
-5.23
Computed by ALOGPS
- Heavy Atom Count
-
39
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
101.5 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 |
|---|
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.