benzylN-[(1S)-1-bis(3-chlorophenoxy)phosphoryl-3-methyl-butyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI003031
- Name
- benzylN-[(1S)-1-bis(3-chlorophenoxy)phosphoryl-3-methyl-butyl]carbamate
- Molecular Formula
- C25H26Cl2NO5P
- Molecular Weight
- 521.09 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-1-bis(3-chlorophenoxy)phosphoryl-3-methyl-butyl]carbamate
- InChI
- InChI=1S/C25H26Cl2NO5P/c1-18(2)14-24(28-25(29)31-17-19-8-4-3-5-9-19)34(30,32-22-12-6-10-20(26)15-22)33-23-13-7-11-21(27)16-23/h3-13,15-16,18,24H,14,17H2,1-2H3,(H,28,29)/t24-/m0/s1
- InChI Key
- LVBNKBBWEQZJKE-DEOSSOPVSA-N
- Canonical SMILES
- CC(C)C[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1cccc(Cl)c1)Oc1cccc(Cl)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
521.09 g/mol
Computed by RDKit
- logP
-
5.29
Computed by ALOGPS
- logS
-
-6.41
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
73.86 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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