(E)-N-[4-(3-Bromoanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001693
- Name
- (E)-N-[4-(3-Bromoanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
- Molecular Formula
- C21H21BrFN5O2
- Molecular Weight
- 474.3 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-(3-bromoanilino)-7-methoxy-quinazolin-6-yl]-4-(dimethylamino)-2-fluoro-but-2-enamide
- InChI
- InChI=1S/C21H21BrFN5O2/c1-28(2)8-7-16(23)21(29)27-18-10-15-17(11-19(18)30-3)24-12-25-20(15)26-14-6-4-5-13(22)9-14/h4-7,9-12H,8H2,1-3H3,(H,27,29)(H,24,25,26)/b16-7+
- InChI Key
- DKOJJTJTHLDNCA-FRKPEAEDSA-N
- Canonical SMILES
- COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)/C(F)=C\CN(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
474.3 g/mol
Computed by RDKit
- logP
-
4.24
Computed by ALOGPS
- logS
-
-4.74
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
79.38 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 |
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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.