N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-(4,5-dichloro-6-oxo-pyridazin-1-yl)acetamide
Inhibitor information
- CovInDB Inhibitor
- CI007169
- Name
- N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-(4,5-dichloro-6-oxo-pyridazin-1-yl)acetamide
- Molecular Formula
- C19H22Cl2N4O4S
- Molecular Weight
- 472.0738815 g/mol
- Structure
-
- IUPAC Name
- N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-(4,5-dichloro-6-oxo-pyridazin-1-yl)acetamide
- InChI
- InChI=1S/C19H22Cl2N4O4S/c1-13-6-7-14(10-16(13)30(28,29)24-8-4-2-3-5-9-24)23-17(26)12-25-19(27)18(21)15(20)11-22-25/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,23,26)
- InChI Key
- PDBOMFKGPSNJPR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCCC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
472.0738815 g/mol
Computed by RDKit
- logP
-
1.72
Computed by ALOGPS
- logS
-
-3.72
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
101.37 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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ADMET
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reactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.