(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]sulfonyl-amino]butanoic acid

Inhibitor information

CovInDB Inhibitor
CI008431
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]sulfonyl-amino]butanoic acid
Molecular Formula
C21H23ClF3N7O7S
Molecular Weight
609.1020294 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]sulfonyl-amino]butanoic acid
InChI
InChI=1S/C21H23ClF3N7O7S/c22-11-2-1-9(5-10(11)21(23,24)25)40(37,38)31(4-3-12(26)20(35)36)6-13-15(33)16(34)19(39-13)32-8-30-14-17(27)28-7-29-18(14)32/h1-2,5,7-8,12-13,15-16,19,33-34H,3-4,6,26H2,(H,35,36)(H2,27,28,29)/t12-,13+,15+,16+,19+/m0/s1
InChI Key
IFHQILVPHPORTO-BPAMBQHCSA-N
Canonical SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccc(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

609.1020294 g/mol

Computed by RDKit

logP

-1.25

Computed by ALOGPS

logS

-3.32

Computed by ALOGPS

Heavy Atom Count

40

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.