benzylN-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI003037
- Name
- benzylN-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamate
- Molecular Formula
- C26H30NO5PS2
- Molecular Weight
- 531.13 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamate
- InChI
- InChI=1S/C26H30NO5PS2/c1-4-8-25(27-26(28)30-19-20-9-6-5-7-10-20)33(29,31-21-11-15-23(34-2)16-12-21)32-22-13-17-24(35-3)18-14-22/h5-7,9-18,25H,4,8,19H2,1-3H3,(H,27,28)/t25-/m0/s1
- InChI Key
- XDFSRKNAZRQIEY-VWLOTQADSA-N
- Canonical SMILES
- CCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
531.13 g/mol
Computed by RDKit
- logP
-
5.22
Computed by ALOGPS
- logS
-
-5.93
Computed by ALOGPS
- Heavy Atom Count
-
35
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
-
12
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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