(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(2,4-dichlorophenyl)sulfonyl-amino]butanoic acid
Inhibitor information
- CovInDB Inhibitor
- CI008428
- Name
- (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(2,4-dichlorophenyl)sulfonyl-amino]butanoic acid
- Molecular Formula
- C20H23Cl2N7O7S
- Molecular Weight
- 575.0756724 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(2,4-dichlorophenyl)sulfonyl-amino]butanoic acid
- InChI
- InChI=1S/C20H23Cl2N7O7S/c21-9-1-2-13(10(22)5-9)37(34,35)28(4-3-11(23)20(32)33)6-12-15(30)16(31)19(36-12)29-8-27-14-17(24)25-7-26-18(14)29/h1-2,5,7-8,11-12,15-16,19,30-31H,3-4,6,23H2,(H,32,33)(H2,24,25,26)/t11-,12+,15+,16+,19+/m0/s1
- InChI Key
- NTVZWHJHDKMWAU-NSDPQSHHSA-N
- Canonical SMILES
- Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccc(Cl)cc2Cl)[C@@H](O)[C@H]1O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
575.0756724 g/mol
Computed by RDKit
- logP
-
-1.57
Computed by ALOGPS
- logS
-
-3.1
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
12
Computed by RDKit
- Hydrogen Bond Donor Count
-
5
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
220.01 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
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.