1-[4-[7-chloro-6-(2-fluoro-6-hydroxy-phenyl)-4-(2-isopropylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004718
- Name
- 1-[4-[7-chloro-6-(2-fluoro-6-hydroxy-phenyl)-4-(2-isopropylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
- Molecular Formula
- C30H28ClFN4O2
- Molecular Weight
- 530.19 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[7-chloro-6-(2-fluoro-6-hydroxy-phenyl)-4-(2-isopropylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C30H28ClFN4O2/c1-4-27(38)35-12-14-36(15-13-35)30-22-17-24(31)23(28-25(32)10-7-11-26(28)37)16-21(22)29(33-34-30)20-9-6-5-8-19(20)18(2)3/h4-11,16-18,37H,1,12-15H2,2-3H3
- InChI Key
- ASLMBSYLUVSWDO-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2nnc(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)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
-
5.68
Computed by ALOGPS
- logS
-
-5.06
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
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
69.56 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 |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.