methyl4-[1-(benzyloxycarbonylamino)propyl-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate
Inhibitor information
- CovInDB Inhibitor
- CI003001
- Name
- methyl4-[1-(benzyloxycarbonylamino)propyl-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate
- Molecular Formula
- C27H28NO9P
- Molecular Weight
- 541.15 g/mol
- Structure
-
- IUPAC Name
- methyl4-[1-(benzyloxycarbonylamino)propyl-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate
- InChI
- InChI=1S/C27H28NO9P/c1-4-24(28-27(31)35-18-19-8-6-5-7-9-19)38(32,36-22-14-10-20(11-15-22)25(29)33-2)37-23-16-12-21(13-17-23)26(30)34-3/h5-17,24H,4,18H2,1-3H3,(H,28,31)
- InChI Key
- KJDNESQFFBCJNA-UHFFFAOYSA-N
- Canonical SMILES
- CCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(C(=O)OC)cc1)Oc1ccc(C(=O)OC)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
541.15 g/mol
Computed by RDKit
- logP
-
3.8
Computed by ALOGPS
- logS
-
-6.05
Computed by ALOGPS
- Heavy Atom Count
-
38
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
-
11
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.