(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(4-iodophenyl)methyl]amino]butanoic acid
Inhibitor information
- CovInDB Inhibitor
- CI008426
- Name
- (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(4-iodophenyl)methyl]amino]butanoic acid
- Molecular Formula
- C21H26IN7O5
- Molecular Weight
- 583.1040149 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-iodophenyl)methyl]amino]butanoic acid
- InChI
- InChI=1S/C21H26IN7O5/c22-12-3-1-11(2-4-12)7-28(6-5-13(23)21(32)33)8-14-16(30)17(31)20(34-14)29-10-27-15-18(24)25-9-26-19(15)29/h1-4,9-10,13-14,16-17,20,30-31H,5-8,23H2,(H,32,33)(H2,24,25,26)/t13-,14+,16+,17+,20+/m0/s1
- InChI Key
- DTGDPERSVLQUKR-SWQDORGXSA-N
- Canonical SMILES
- Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc(I)cc2)[C@@H](O)[C@H]1O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
583.1040149 g/mol
Computed by RDKit
- logP
-
-2.29
Computed by ALOGPS
- logS
-
-3.27
Computed by ALOGPS
- Heavy Atom Count
-
34
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.