(2S)-2-(4,5-dichloro-6-oxo-pyridazin-1-yl)-N-[4-methyl-3-[2-(2-pyridyl)ethylsulfamoyl]phenyl]propanamide
Inhibitor information
- CovInDB Inhibitor
- CI007171
- Name
- (2S)-2-(4,5-dichloro-6-oxo-pyridazin-1-yl)-N-[4-methyl-3-[2-(2-pyridyl)ethylsulfamoyl]phenyl]propanamide
- Molecular Formula
- C21H21Cl2N5O4S
- Molecular Weight
- 509.0691305 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-(4,5-dichloro-6-oxo-pyridazin-1-yl)-N-[4-methyl-3-[2-(2-pyridyl)ethylsulfamoyl]phenyl]propanamide
- InChI
- InChI=1S/C21H21Cl2N5O4S/c1-13-6-7-16(27-20(29)14(2)28-21(30)19(23)17(22)12-25-28)11-18(13)33(31,32)26-10-8-15-5-3-4-9-24-15/h3-7,9,11-12,14,26H,8,10H2,1-2H3,(H,27,29)/t14-/m0/s1
- InChI Key
- QOIGFEZYUSGPKL-AWEZNQCLSA-N
- Canonical SMILES
- Cc1ccc(NC(=O)[C@H](C)n2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
509.0691305 g/mol
Computed by RDKit
- logP
-
1.52
Computed by ALOGPS
- logS
-
-4.19
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
123.05 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
bioactivity
| Object | Object Type | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
ADMET
| Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.