N-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxy-but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002235
- Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxy-but-2-ynamide
- Molecular Formula
- C18H13BrN4O2
- Molecular Weight
- 396.02 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxy-but-2-ynamide
- InChI
- InChI=1S/C18H13BrN4O2/c19-12-3-1-4-13(9-12)23-18-15-10-14(22-17(25)5-2-8-24)6-7-16(15)20-11-21-18/h1,3-4,6-7,9-11,24H,8H2,(H,22,25)(H,20,21,23)
- InChI Key
- IHZHFIKEGVXLHF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C#CCO)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
396.02 g/mol
Computed by RDKit
- logP
-
2.7
Computed by ALOGPS
- logS
-
-4.68
Computed by ALOGPS
- Heavy Atom Count
-
25
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
87.14 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.