Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000256 2
Target name Tax id
Adenosine deaminase 10298.0
351.319
Chemical Representations
InChI InChI=1S/C14H17N5O6/c1-6(21)23-10-8(3-20)25-14(11(10)24-7(2)22)19-5-18-9-12(15)16-4-17-13(9)19/h4-5,8,10-11,14,20H,3H2,1-2H3,(H2,15,16,17)/t8-,10-,11+,14-/m1/s1
InChI Key OUQFHKYWNKYTTQ-GCDPNZCJSA-N
SMILES CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
Molecular Formula C14H17N5O6
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP -0.838 Computed by RDKit
Heavy Atom Count 25 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 11 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 151.680 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
No relevant target Solubility = 33000.0 ug.mL-1 Aqueous solubility of the compound at pH 7 CHEMBL3228031
No relevant target LogP = 0.2 Pentanol-water partition coefficient, log P of the compound CHEMBL3228031
Adenosine deaminase Stability % Activity of calf mucosal adenosine deaminase assessed as enzyme-mediated drug metabolism by liquid chromatographic analysis CHEMBL3228031
Human herpesvirus 1 Inhibition = 68.0 % Antiviral activity against Herpes simplex virus 1 assessed as plaque reduction at 1.75 x 10'-5 M by cell-based assay relative to control CHEMBL3228031
Human herpesvirus 1 Inhibition = 0.0 % Antiviral activity against Herpes simplex virus 1 assessed as plaque reduction at 0.18 x 10'-5 M by cell-based assay relative to control CHEMBL3228031
Human herpesvirus 2 Activity Antiviral activity against Herpes simplex virus 2 Magill infected in guinea pig assessed as cured animal at 3% compound concentration treated intravaginally bid for 4 days measured on day 16 post-infection CHEMBL3228031
Human herpesvirus 2 Activity Antiviral activity against Herpes simplex virus 2 Magill infected in guinea pig assessed as prevention of inflammation at 3% compound concentration treated intravaginally bid for 4 days measured on day 16 post-infection CHEMBL3228031
Human herpesvirus 2 Activity Antiviral activity against Herpes simplex virus 2 Magill infected in guinea pig assessed as prevention of vesiculation of labia and vulva at 3% compound concentration treated intravaginally bid for 4 days measured on day 16 post-infection CHEMBL3228031
Human herpesvirus 2 Activity Antiviral activity against Herpes simplex virus 2 Magill infected in guinea pig assessed as prevention of vaginal discharge at 3% compound concentration treated intravaginally bid for 4 days measured on day 16 post-infection CHEMBL3228031
Human herpesvirus 2 Activity Antiviral activity against Herpes simplex virus 2 Magill infected in guinea pig assessed as prevention of vulvo-vaginal swelling at 3% compound concentration treated intravaginally bid for 4 days measured on day 16 post-infection CHEMBL3228031
Human herpesvirus 2 Activity Antiviral activity against Herpes simplex virus 2 Magill infected in guinea pig assessed as prevention of paralysis at 3% compound concentration treated intravaginally bid for 4 days measured on day 16 post-infection CHEMBL3228031
Human herpesvirus 2 Activity Antiviral activity against Herpes simplex virus 2 Magill infected in guinea pig assessed as prevention of death at 3% compound concentration treated intravaginally bid for 4 days measured on day 16 post-infection CHEMBL3228031
Cavia porcellus Activity Toxicity in albino guinea pig assessed as occurrence of irritation at 3% compound concentration treated intravaginally bid for 4 days CHEMBL3228031
Human herpesvirus 1 Inhibition = 40.0 % Antiviral activity against Herpes simplex virus 1 assessed as plaque reduction at 0.18 x 10'-5 M by cell-based assay relative to vidarabine CHEMBL3228031
Human herpesvirus 1 Inhibition = 100.0 % Antiviral activity against Herpes simplex virus 1 assessed as plaque reduction at 1.75 x 10'-5 M by cell-based assay relative to vidarabine CHEMBL3228031