benzylN-[1-bis(3-chlorophenoxy)phosphorylpropyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI003003
- Name
- benzylN-[1-bis(3-chlorophenoxy)phosphorylpropyl]carbamate
- Molecular Formula
- C23H22Cl2NO5P
- Molecular Weight
- 493.06 g/mol
- Structure
-
- IUPAC Name
- benzylN-[1-bis(3-chlorophenoxy)phosphorylpropyl]carbamate
- InChI
- InChI=1S/C23H22Cl2NO5P/c1-2-22(26-23(27)29-16-17-8-4-3-5-9-17)32(28,30-20-12-6-10-18(24)14-20)31-21-13-7-11-19(25)15-21/h3-15,22H,2,16H2,1H3,(H,26,27)
- InChI Key
- LKOXULGCOKSXQQ-UHFFFAOYSA-N
- Canonical SMILES
- CCC(NC(=O)OCc1ccccc1)P(=O)(Oc1cccc(Cl)c1)Oc1cccc(Cl)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
493.06 g/mol
Computed by RDKit
- logP
-
5.14
Computed by ALOGPS
- logS
-
-6.13
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
-
1
Computed by RDKit
- Rotatable Bond Count
-
9
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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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.