(3S)-3-amino-4-(2-diphenoxyphosphorylpyrrolidin-1-yl)-4-oxo-butanoicacid
Inhibitor information
- CovInDB Inhibitor
- CI002602
- Name
- (3S)-3-amino-4-(2-diphenoxyphosphorylpyrrolidin-1-yl)-4-oxo-butanoicacid
- Molecular Formula
- C20H23N2O6P
- Molecular Weight
- 418.13 g/mol
- Structure
-
- IUPAC Name
- (3S)-3-amino-4-(2-diphenoxyphosphorylpyrrolidin-1-yl)-4-oxo-butanoicacid
- InChI
- InChI=1S/C20H23N2O6P/c21-17(14-19(23)24)20(25)22-13-7-12-18(22)29(26,27-15-8-3-1-4-9-15)28-16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14,21H2,(H,23,24)/t17-,18?/m0/s1
- InChI Key
- NTSKOZMSQFZPKG-ZENAZSQFSA-N
- Canonical SMILES
- N[C@@H](CC(=O)O)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
418.13 g/mol
Computed by RDKit
- logP
-
0.62
Computed by ALOGPS
- logS
-
-2.9
Computed by ALOGPS
- Heavy Atom Count
-
29
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
-
8
Computed by RDKit
- Topological Polar Surface Area
-
119.16 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.