methyl4-[[(1S)-1-(benzyloxycarbonylamino)ethyl]-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate
Inhibitor information
- CovInDB Inhibitor
- CI002991
- Name
- methyl4-[[(1S)-1-(benzyloxycarbonylamino)ethyl]-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate
- Molecular Formula
- C26H26NO9P
- Molecular Weight
- 527.13 g/mol
- Structure
-
- IUPAC Name
- methyl4-[[(1S)-1-(benzyloxycarbonylamino)ethyl]-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate
- InChI
- InChI=1S/C26H26NO9P/c1-18(27-26(30)34-17-19-7-5-4-6-8-19)37(31,35-22-13-9-20(10-14-22)24(28)32-2)36-23-15-11-21(12-16-23)25(29)33-3/h4-16,18H,17H2,1-3H3,(H,27,30)/t18-/m0/s1
- InChI Key
- ZWFCLAWIZZXGIQ-SFHVURJKSA-N
- Canonical SMILES
- COC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)OC)cc2)[C@@H](C)NC(=O)OCc2ccccc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
527.13 g/mol
Computed by RDKit
- logP
-
3.53
Computed by ALOGPS
- logS
-
-6
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
126.46 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.