(2S)-2,6-diamino-1-(1-diphenoxyphosphorylisoindolin-2-yl)hexan-1-one
Inhibitor information
- CovInDB Inhibitor
- CI002612
- Name
- (2S)-2,6-diamino-1-(1-diphenoxyphosphorylisoindolin-2-yl)hexan-1-one
- Molecular Formula
- C26H30N3O4P
- Molecular Weight
- 479.2 g/mol
- Structure
-
- IUPAC Name
- (2S)-2,6-diamino-1-(1-diphenoxyphosphorylisoindolin-2-yl)hexan-1-one
- InChI
- InChI=1S/C26H30N3O4P/c27-18-10-9-17-24(28)25(30)29-19-20-11-7-8-16-23(20)26(29)34(31,32-21-12-3-1-4-13-21)33-22-14-5-2-6-15-22/h1-8,11-16,24,26H,9-10,17-19,27-28H2/t24-,26?/m0/s1
- InChI Key
- DOUNIZVUDJWDSG-QSAPEBAKSA-N
- Canonical SMILES
- NCCCC[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccccc1)Oc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
479.2 g/mol
Computed by RDKit
- logP
-
2.66
Computed by ALOGPS
- logS
-
-5.06
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
107.88 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.