(2S)-2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-phenyl-propan-1-one
Inhibitor information
- CovInDB Inhibitor
- CI002601
- Name
- (2S)-2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-phenyl-propan-1-one
- Molecular Formula
- C25H27N2O4P
- Molecular Weight
- 450.17 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-phenyl-propan-1-one
- InChI
- InChI=1S/C25H27N2O4P/c26-23(19-20-11-4-1-5-12-20)25(28)27-18-10-17-24(27)32(29,30-21-13-6-2-7-14-21)31-22-15-8-3-9-16-22/h1-9,11-16,23-24H,10,17-19,26H2/t23-,24?/m0/s1
- InChI Key
- PLIQWXNVJOPJOT-UXMRNZNESA-N
- Canonical SMILES
- N[C@@H](Cc1ccccc1)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
450.17 g/mol
Computed by RDKit
- logP
-
3.26
Computed by ALOGPS
- logS
-
-4.91
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
8
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.