(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(5-chloropyrazin-2-yl)sulfonyl-amino]butanoic acid
Inhibitor information
- CovInDB Inhibitor
- CI008417
- Name
- (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(5-chloropyrazin-2-yl)sulfonyl-amino]butanoic acid
- Molecular Formula
- C18H22ClN9O7S
- Molecular Weight
- 543.1051427 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-(5-chloropyrazin-2-yl)sulfonyl-amino]butanoic acid
- InChI
- InChI=1S/C18H22ClN9O7S/c19-10-3-23-11(4-22-10)36(33,34)27(2-1-8(20)18(31)32)5-9-13(29)14(30)17(35-9)28-7-26-12-15(21)24-6-25-16(12)28/h3-4,6-9,13-14,17,29-30H,1-2,5,20H2,(H,31,32)(H2,21,24,25)/t8-,9+,13+,14+,17+/m0/s1
- InChI Key
- NUFHSMQFUWVWAB-ACSHICKMSA-N
- Canonical SMILES
- Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2cnc(Cl)cn2)[C@@H](O)[C@H]1O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
543.1051427 g/mol
Computed by RDKit
- logP
-
-2.26
Computed by ALOGPS
- logS
-
-2.54
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
14
Computed by RDKit
- Hydrogen Bond Donor Count
-
5
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
245.79 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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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.