benzylN-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphorylethyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI002990
- Name
- benzylN-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphorylethyl]carbamate
- Molecular Formula
- C24H26NO5PS2
- Molecular Weight
- 503.1 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphorylethyl]carbamate
- InChI
- InChI=1S/C24H26NO5PS2/c1-18(25-24(26)28-17-19-7-5-4-6-8-19)31(27,29-20-9-13-22(32-2)14-10-20)30-21-11-15-23(33-3)16-12-21/h4-16,18H,17H2,1-3H3,(H,25,26)/t18-/m0/s1
- InChI Key
- PHPUFKXLRVSUJU-SFHVURJKSA-N
- Canonical SMILES
- CSc1ccc(OP(=O)(Oc2ccc(SC)cc2)[C@@H](C)NC(=O)OCc2ccccc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
503.1 g/mol
Computed by RDKit
- logP
-
4.71
Computed by ALOGPS
- logS
-
-5.78
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
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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