(2S)-2,4-diamino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)butan-1-one
Inhibitor information
- CovInDB Inhibitor
- CI002608
- Name
- (2S)-2,4-diamino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)butan-1-one
- Molecular Formula
- C20H26N3O4P
- Molecular Weight
- 403.17 g/mol
- Structure
-
- IUPAC Name
- (2S)-2,4-diamino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)butan-1-one
- InChI
- InChI=1S/C20H26N3O4P/c21-14-13-18(22)20(24)23-15-7-12-19(23)28(25,26-16-8-3-1-4-9-16)27-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,21-22H2/t18-,19?/m0/s1
- InChI Key
- CMZGHUAWHDIMAC-OYKVQYDMSA-N
- Canonical SMILES
- NCC[C@H](N)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
403.17 g/mol
Computed by RDKit
- logP
-
1.31
Computed by ALOGPS
- logS
-
-2.63
Computed by ALOGPS
- Heavy Atom Count
-
28
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
-
107.88 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.