1-(2,6-diisopropylphenyl)-8-fluoro-7-(2-fluoro-6-hydroxy-phenyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
Inhibitor information
- CovInDB Inhibitor
- CI006709
- Name
- 1-(2,6-diisopropylphenyl)-8-fluoro-7-(2-fluoro-6-hydroxy-phenyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
- Molecular Formula
- C33H35F2N5O3
- Molecular Weight
- 587.2707964 g/mol
- Structure
-
- IUPAC Name
- 1-(2,6-diisopropylphenyl)-8-fluoro-7-(2-fluoro-6-hydroxy-phenyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
- InChI
- InChI=1S/C33H35F2N5O3/c1-7-26(42)38-14-15-39(20(6)17-38)32-23-16-36-29(27-24(34)12-9-13-25(27)41)28(35)31(23)40(33(43)37-32)30-21(18(2)3)10-8-11-22(30)19(4)5/h7-13,16,18-20,41H,1,14-15,17H2,2-6H3/t20-/m0/s1
- InChI Key
- XIZZNOJBCRUFPP-FQEVSTJZSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)cccc3C(C)C)c3c(F)c(-c4c(O)cccc4F)ncc23)[C@@H](C)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
587.2707964 g/mol
Computed by RDKit
- logP
-
5.838
Computed by ALOGPS
- logS
-
-6.768
Computed by ALOGPS
- Heavy Atom Count
-
43
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
91.56 Å2
Computed by RDKit
3D Structure
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.