1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea
Inhibitor information
- CovInDB Inhibitor
- CI005355
- Name
- 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea
- Molecular Formula
- C12H12N4O4S
- Molecular Weight
- 308.0579259 g/mol
- Structure
-
- IUPAC Name
- 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea
- InChI
- InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
- InChI Key
- YAEMHJKFIIIULI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
308.0579259 g/mol
Computed by RDKit
- logP
-
2.291
Computed by ALOGPS
- logS
-
-4.979
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
106.39 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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