(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]butanoic acid

Inhibitor information

CovInDB Inhibitor
CI008418
Name
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
Molecular Formula
C22H25ClF3N7O5
Molecular Weight
559.1557792 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
InChI
InChI=1S/C22H25ClF3N7O5/c23-12-2-1-10(5-11(12)22(24,25)26)6-32(4-3-13(27)21(36)37)7-14-16(34)17(35)20(38-14)33-9-31-15-18(28)29-8-30-19(15)33/h1-2,5,8-9,13-14,16-17,20,34-35H,3-4,6-7,27H2,(H,36,37)(H2,28,29,30)/t13-,14+,16+,17+,20+/m0/s1
InChI Key
LANDRQOXIPAOFZ-SWQDORGXSA-N
Canonical SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c2)[C@@H](O)[C@H]1O
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

559.1557792 g/mol

Computed by RDKit

logP

-1.13

Computed by ALOGPS

logS

-3.61

Computed by ALOGPS

Heavy Atom Count

38

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.