N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxy-but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002238
- Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxy-but-2-ynamide
- Molecular Formula
- C19H15BrN4O2
- Molecular Weight
- 410.04 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxy-but-2-ynamide
- InChI
- InChI=1S/C19H15BrN4O2/c1-26-9-3-6-18(25)23-15-7-8-17-16(11-15)19(22-12-21-17)24-14-5-2-4-13(20)10-14/h2,4-5,7-8,10-12H,9H2,1H3,(H,23,25)(H,21,22,24)
- InChI Key
- VKFHLVGNIPONMR-UHFFFAOYSA-N
- Canonical SMILES
- COCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
410.04 g/mol
Computed by RDKit
- logP
-
3.59
Computed by ALOGPS
- logS
-
-4.83
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
-
4
Computed by RDKit
- Topological Polar Surface Area
-
76.14 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.