6-chloro-7-(2-fluorophenyl)-1-(2-isopropylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]quinazolin-2-one
Inhibitor information
- CovInDB Inhibitor
- CI004723
- Name
- 6-chloro-7-(2-fluorophenyl)-1-(2-isopropylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]quinazolin-2-one
- Molecular Formula
- C31H30ClFN4O2
- Molecular Weight
- 544.2 g/mol
- Structure
-
- IUPAC Name
- 6-chloro-7-(2-fluorophenyl)-1-(2-isopropylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]quinazolin-2-one
- InChI
- InChI=1S/C31H30ClFN4O2/c1-5-29(38)35-14-15-36(20(4)18-35)30-24-16-25(32)23(22-11-6-8-12-26(22)33)17-28(24)37(31(39)34-30)27-13-9-7-10-21(27)19(2)3/h5-13,16-17,19-20H,1,14-15,18H2,2-4H3/t20-/m0/s1
- InChI Key
- DUKBJULZBXSMEH-FQEVSTJZSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
544.2 g/mol
Computed by RDKit
- logP
-
5.29
Computed by ALOGPS
- logS
-
-5.27
Computed by ALOGPS
- Heavy Atom Count
-
39
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.