1-[(Z)-4-amino-2-fluoro-but-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methyl-indole-5-carboxylic acid;hydrochloride
Inhibitor information
- CovInDB Inhibitor
- CI005707
- Name
- 1-[(Z)-4-amino-2-fluoro-but-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methyl-indole-5-carboxylic acid;hydrochloride
- Molecular Formula
- C22H25ClFN3O4S
- Molecular Weight
- 481.1238332
- Structure
-
- IUPAC Name
- 1-[(Z)-4-amino-2-fluoro-but-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methyl-indole-5-carboxylic acid;hydrochloride
- InChI
- InChI=1S/C22H24FN3O4S.ClH/c1-14-21(15-5-4-6-18(11-15)31(29,30)25(2)3)19-12-16(22(27)28)7-8-20(19)26(14)13-17(23)9-10-24;/h4-9,11-12H,10,13,24H2,1-3H3,(H,27,28);1H/b17-9-;
- InChI Key
- PWSRWJMEGVKWES-WPTDRQDKSA-N
- Canonical SMILES
- Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN.Cl
Calculated Properties
- Molecular Weight
-
481.1238332
Computed by RDKit
- logP
-
1.897
Computed by ALOGPS
- logS
-
-3.298
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
105.63 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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toxicity
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