(3S)-3-amino-4-(2-diphenoxyphosphorylpyrrolidin-1-yl)-4-oxo-butanamide
Inhibitor information
- CovInDB Inhibitor
- CI002603
- Name
- (3S)-3-amino-4-(2-diphenoxyphosphorylpyrrolidin-1-yl)-4-oxo-butanamide
- Molecular Formula
- C20H24N3O5P
- Molecular Weight
- 417.15 g/mol
- Structure
-
- IUPAC Name
- (3S)-3-amino-4-(2-diphenoxyphosphorylpyrrolidin-1-yl)-4-oxo-butanamide
- InChI
- InChI=1S/C20H24N3O5P/c21-17(14-18(22)24)20(25)23-13-7-12-19(23)29(26,27-15-8-3-1-4-9-15)28-16-10-5-2-6-11-16/h1-6,8-11,17,19H,7,12-14,21H2,(H2,22,24)/t17-,19?/m0/s1
- InChI Key
- JMVFRBIAXHMBPB-KKFHFHRHSA-N
- Canonical SMILES
- NC(=O)C[C@H](N)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
417.15 g/mol
Computed by RDKit
- logP
-
1.02
Computed by ALOGPS
- logS
-
-2.89
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
-
124.95 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.