2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)ethanone
Inhibitor information
- CovInDB Inhibitor
- CI002599
- Name
- 2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)ethanone
- Molecular Formula
- C18H21N2O4P
- Molecular Weight
- 360.12 g/mol
- Structure
-
- IUPAC Name
- 2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)ethanone
- InChI
- InChI=1S/C18H21N2O4P/c19-14-17(21)20-13-7-12-18(20)25(22,23-15-8-3-1-4-9-15)24-16-10-5-2-6-11-16/h1-6,8-11,18H,7,12-14,19H2
- InChI Key
- APORIKJNLVVUNX-UHFFFAOYSA-N
- Canonical SMILES
- NCC(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
360.12 g/mol
Computed by RDKit
- logP
-
1.89
Computed by ALOGPS
- logS
-
-2.46
Computed by ALOGPS
- Heavy Atom Count
-
25
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
81.86 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
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selectivity
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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.