(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(4-chlorophenyl)sulfonyl-amino]butanoic acid
Inhibitor information
- CovInDB Inhibitor
- CI008430
- Name
- (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(4-chlorophenyl)sulfonyl-amino]butanoic acid
- Molecular Formula
- C20H24ClN7O7S
- Molecular Weight
- 541.1146448 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-(4-chlorophenyl)sulfonyl-amino]butanoic acid
- InChI
- InChI=1S/C20H24ClN7O7S/c21-10-1-3-11(4-2-10)36(33,34)27(6-5-12(22)20(31)32)7-13-15(29)16(30)19(35-13)28-9-26-14-17(23)24-8-25-18(14)28/h1-4,8-9,12-13,15-16,19,29-30H,5-7,22H2,(H,31,32)(H2,23,24,25)/t12-,13+,15+,16+,19+/m0/s1
- InChI Key
- PCVJSFMEGWHQGZ-BPAMBQHCSA-N
- Canonical SMILES
- Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
541.1146448 g/mol
Computed by RDKit
- logP
-
-1.88
Computed by ALOGPS
- logS
-
-2.67
Computed by ALOGPS
- Heavy Atom Count
-
36
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.