(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005105
- Name
- (E)-N-[4-(3-chloro-4-fluoro-anilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
- Molecular Formula
- C24H27ClFN5O3
- Molecular Weight
- 487.1786456 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-(3-chloro-4-fluoro-anilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
- InChI
- InChI=1S/C24H27ClFN5O3/c1-4-33-10-11-34-22-14-20-17(13-21(22)30-23(32)6-5-9-31(2)3)24(28-15-27-20)29-16-7-8-19(26)18(25)12-16/h5-8,12-15H,4,9-11H2,1-3H3,(H,30,32)(H,27,28,29)/b6-5+
- InChI Key
- DBDXRFYGZAEXEW-AATRIKPKSA-N
- Canonical SMILES
- CCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
487.1786456 g/mol
Computed by RDKit
- logP
-
4.056
Computed by ALOGPS
- logS
-
-6.49
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
11
Computed by RDKit
- Topological Polar Surface Area
-
88.61 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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ADMET
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.