6-chloro-7-(2-fluorophenyl)-1-(2-isopropylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
Inhibitor information
- CovInDB Inhibitor
- CI004722
- Name
- 6-chloro-7-(2-fluorophenyl)-1-(2-isopropylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
- Molecular Formula
- C30H28ClFN4O2
- Molecular Weight
- 530.19 g/mol
- Structure
-
- IUPAC Name
- 6-chloro-7-(2-fluorophenyl)-1-(2-isopropylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
- InChI
- InChI=1S/C30H28ClFN4O2/c1-4-28(37)34-13-15-35(16-14-34)29-23-17-24(31)22(21-10-5-7-11-25(21)32)18-27(23)36(30(38)33-29)26-12-8-6-9-20(26)19(2)3/h4-12,17-19H,1,13-16H2,2-3H3
- InChI Key
- IUQGVNCAOAGPPE-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4ccccc4F)c(Cl)cc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
530.19 g/mol
Computed by RDKit
- logP
-
5.02
Computed by ALOGPS
- logS
-
-5.1
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
58.44 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.