N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002135
- Name
- N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide
- Molecular Formula
- C24H28BrN5OS
- Molecular Weight
- 513.12 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide
- InChI
- InChI=1S/C24H28BrN5OS/c1-4-23(31)29-21-14-19-20(15-22(21)32-12-8-11-30(5-2)6-3)26-16-27-24(19)28-18-10-7-9-17(25)13-18/h4,7,9-10,13-16H,1,5-6,8,11-12H2,2-3H3,(H,29,31)(H,26,27,28)
- InChI Key
- DHTCKGXFZBUXRM-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1SCCCN(CC)CC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
513.12 g/mol
Computed by RDKit
- logP
-
5.07
Computed by ALOGPS
- logS
-
-5.17
Computed by ALOGPS
- Heavy Atom Count
-
32
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
-
11
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.