benzylN-[(1S)-1-bis(4-methoxyphenoxy)phosphorylbutyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI003038
- Name
- benzylN-[(1S)-1-bis(4-methoxyphenoxy)phosphorylbutyl]carbamate
- Molecular Formula
- C26H30NO7P
- Molecular Weight
- 499.18 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-1-bis(4-methoxyphenoxy)phosphorylbutyl]carbamate
- InChI
- InChI=1S/C26H30NO7P/c1-4-8-25(27-26(28)32-19-20-9-6-5-7-10-20)35(29,33-23-15-11-21(30-2)12-16-23)34-24-17-13-22(31-3)14-18-24/h5-7,9-18,25H,4,8,19H2,1-3H3,(H,27,28)/t25-/m0/s1
- InChI Key
- HOLBHUUPRJYIHC-VWLOTQADSA-N
- Canonical SMILES
- CCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(OC)cc1)Oc1ccc(OC)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
499.18 g/mol
Computed by RDKit
- logP
-
4.31
Computed by ALOGPS
- logS
-
-5.75
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
-
92.32 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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