1-(6-cyano-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)methyl]urea
Inhibitor information
- CovInDB Inhibitor
- CI005367
- Name
- 1-(6-cyano-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)methyl]urea
- Molecular Formula
- C17H14N4O2S
- Molecular Weight
- 338.0837467 g/mol
- Structure
-
- IUPAC Name
- 1-(6-cyano-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)methyl]urea
- InChI
- InChI=1S/C17H14N4O2S/c1-23-13-5-2-11(3-6-13)10-19-16(22)21-17-20-14-7-4-12(9-18)8-15(14)24-17/h2-8H,10H2,1H3,(H2,19,20,21,22)
- InChI Key
- XSAJTNJHFVNMMS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3s2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
338.0837467 g/mol
Computed by RDKit
- logP
-
3.198
Computed by ALOGPS
- logS
-
-6.965
Computed by ALOGPS
- Heavy Atom Count
-
24
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
-
4
Computed by RDKit
- Topological Polar Surface Area
-
87.04 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|