(2S)-2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-hydroxy-propan-1-one
Inhibitor information
- CovInDB Inhibitor
- CI002604
- Name
- (2S)-2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-hydroxy-propan-1-one
- Molecular Formula
- C19H23N2O5P
- Molecular Weight
- 390.13 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-hydroxy-propan-1-one
- InChI
- InChI=1S/C19H23N2O5P/c20-17(14-22)19(23)21-13-7-12-18(21)27(24,25-15-8-3-1-4-9-15)26-16-10-5-2-6-11-16/h1-6,8-11,17-18,22H,7,12-14,20H2/t17-,18?/m0/s1
- InChI Key
- DZODXKMLRLHQBB-ZENAZSQFSA-N
- Canonical SMILES
- N[C@@H](CO)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
390.13 g/mol
Computed by RDKit
- logP
-
1.15
Computed by ALOGPS
- logS
-
-2.4
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
102.09 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.