(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(3,5-dichlorophenyl)methyl]amino]butanoic acid
Inhibitor information
- CovInDB Inhibitor
- CI008421
- Name
- (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(3,5-dichlorophenyl)methyl]amino]butanoic acid
- Molecular Formula
- C21H25Cl2N7O5
- Molecular Weight
- 525.1294223 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-[(3,5-dichlorophenyl)methyl]amino]butanoic acid
- InChI
- InChI=1S/C21H25Cl2N7O5/c22-11-3-10(4-12(23)5-11)6-29(2-1-13(24)21(33)34)7-14-16(31)17(32)20(35-14)30-9-28-15-18(25)26-8-27-19(15)30/h3-5,8-9,13-14,16-17,20,31-32H,1-2,6-7,24H2,(H,33,34)(H2,25,26,27)/t13-,14+,16+,17+,20+/m0/s1
- InChI Key
- CRJZDAYJNAWWDT-SWQDORGXSA-N
- Canonical SMILES
- Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2cc(Cl)cc(Cl)c2)[C@@H](O)[C@H]1O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
525.1294223 g/mol
Computed by RDKit
- logP
-
-1.57
Computed by ALOGPS
- logS
-
-3.36
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
11
Computed by RDKit
- Hydrogen Bond Donor Count
-
5
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
185.87 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.