benzylN-[1-bis(4-methylphenoxy)phosphorylpropyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI002993
- Name
- benzylN-[1-bis(4-methylphenoxy)phosphorylpropyl]carbamate
- Molecular Formula
- C25H28NO5P
- Molecular Weight
- 453.17 g/mol
- Structure
-
- IUPAC Name
- benzylN-[1-bis(4-methylphenoxy)phosphorylpropyl]carbamate
- InChI
- InChI=1S/C25H28NO5P/c1-4-24(26-25(27)29-18-21-8-6-5-7-9-21)32(28,30-22-14-10-19(2)11-15-22)31-23-16-12-20(3)13-17-23/h5-17,24H,4,18H2,1-3H3,(H,26,27)
- InChI Key
- STSNZAPWRWBNMU-UHFFFAOYSA-N
- Canonical SMILES
- CCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(C)cc1)Oc1ccc(C)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
453.17 g/mol
Computed by RDKit
- logP
-
4.4
Computed by ALOGPS
- logS
-
-5.98
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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