[5-guanidino-2-[(4-guanidinobenzoyl)amino]phenyl] N,N-dimethylcarbamate
Inhibitor information
- CovInDB Inhibitor
- CI005439
- Name
- [5-guanidino-2-[(4-guanidinobenzoyl)amino]phenyl] N,N-dimethylcarbamate
- Molecular Formula
- C18H22N8O3
- Molecular Weight
- 398.1814866 g/mol
- Structure
-
- IUPAC Name
- [5-guanidino-2-[(4-guanidinobenzoyl)amino]phenyl] N,N-dimethylcarbamate
- InChI
- InChI=1S/C18H22N8O3/c1-26(2)18(28)29-14-9-12(24-17(21)22)7-8-13(14)25-15(27)10-3-5-11(6-4-10)23-16(19)20/h3-9H,1-2H3,(H,25,27)(H4,19,20,23)(H4,21,22,24)
- InChI Key
- WRJVZBFXZQJQBV-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C(=O)Oc1cc(NC(=N)N)ccc1NC(=O)c1ccc(NC(=N)N)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
398.1814866 g/mol
Computed by RDKit
- logP
-
0.09
Computed by ALOGPS
- logS
-
-3.811
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
7
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
182.44 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.