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

Inhibitor information

CovInDB Inhibitor
CI008419
Name
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(4-bromo-3-nitro-phenyl)sulfonyl-amino]butanoic acid
Molecular Formula
C20H23BrN8O9S
Molecular Weight
630.0492074 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-bromo-3-nitro-phenyl)sulfonyl-amino]butanoic acid
InChI
InChI=1S/C20H23BrN8O9S/c21-10-2-1-9(5-12(10)29(34)35)39(36,37)27(4-3-11(22)20(32)33)6-13-15(30)16(31)19(38-13)28-8-26-14-17(23)24-7-25-18(14)28/h1-2,5,7-8,11,13,15-16,19,30-31H,3-4,6,22H2,(H,32,33)(H2,23,24,25)/t11-,13+,15+,16+,19+/m0/s1
InChI Key
KQHFLVUZTSDWHK-KFAHYOAQSA-N
Canonical SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

630.0492074 g/mol

Computed by RDKit

logP

-1.67

Computed by ALOGPS

logS

-2.82

Computed by ALOGPS

Heavy Atom Count

39

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

10

Computed by RDKit

Topological Polar Surface Area

263.15 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.