(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002265
- Name
- (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide
- Molecular Formula
- C19H18BrN5O
- Molecular Weight
- 411.07 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide
- InChI
- InChI=1S/C19H18BrN5O/c1-25(2)9-8-18(26)23-15-6-7-17-16(11-15)19(22-12-21-17)24-14-5-3-4-13(20)10-14/h3-12H,1-2H3,(H,23,26)(H,21,22,24)/b9-8+
- InChI Key
- FSGPEDYXNUKDAG-CMDGGOBGSA-N
- Canonical SMILES
- CN(C)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
411.07 g/mol
Computed by RDKit
- logP
-
3.56
Computed by ALOGPS
- logS
-
-4.48
Computed by ALOGPS
- Heavy Atom Count
-
26
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
70.15 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.