1-[4-[6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropylphenyl)quinazolin-1-ium-4-yl]piperazin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004719
- Name
- 1-[4-[6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropylphenyl)quinazolin-1-ium-4-yl]piperazin-1-yl]prop-2-en-1-one
- Molecular Formula
- C30H29ClFN4O2+
- Molecular Weight
- 531.2 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropylphenyl)quinazolin-1-ium-4-yl]piperazin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C30H28ClFN4O2/c1-4-28(38)34-12-14-35(15-13-34)30-22-16-23(31)21(29-24(32)9-7-11-27(29)37)17-26(22)36(18-33-30)25-10-6-5-8-20(25)19(2)3/h4-11,16-19H,1,12-15H2,2-3H3/p+1
- InChI Key
- KKVVMYLBJFGTMI-UHFFFAOYSA-O
- Canonical SMILES
- C=CC(=O)N1CCN(c2nc[n+](-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
531.2 g/mol
Computed by RDKit
- logP
-
2.87
Computed by ALOGPS
- logS
-
-5.99
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
60.55 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.