6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
Inhibitor information
- CovInDB Inhibitor
- CI004720
- Name
- 6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
- Molecular Formula
- C30H28ClFN4O3
- Molecular Weight
- 546.18 g/mol
- Structure
-
- IUPAC Name
- 6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
- InChI
- InChI=1S/C30H28ClFN4O3/c1-4-27(38)34-12-14-35(15-13-34)29-21-16-22(31)20(28-23(32)9-7-11-26(28)37)17-25(21)36(30(39)33-29)24-10-6-5-8-19(24)18(2)3/h4-11,16-18,37H,1,12-15H2,2-3H3
- InChI Key
- AFCLJUXYULJJII-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
- Cocrystal structures
- 6PGP
Calculated Properties
- Molecular Weight
-
546.18 g/mol
Computed by RDKit
- logP
-
4.7
Computed by ALOGPS
- logS
-
-4.69
Computed by ALOGPS
- Heavy Atom Count
-
39
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
78.67 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.