Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003743 7
Target name Tax id
DNA polymerase alpha subunit 9606.0
255.234
Chemical Representations
InChI InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-2-5(16)1-15/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)/t5-/m0/s1
InChI Key YMJRISBBXAOKCD-YFKPBYRVSA-N
SMILES Nc1nc(O)c2ncn(COC[C@@H](O)CO)c2n1
Molecular Formula C9H13N5O4
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP -1.559 Computed by RDKit
Heavy Atom Count 18 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 139.540 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Human herpesvirus 1 Inhibition = 7.0 % Evaluated for DNA polymerase inhibition activity against herpes simplex virus-1 (HSV-1) CHEMBL1123083
Human herpesvirus 2 Inhibition = 0.0 % Evaluated for DNA polymerase inhibition activity against HeLa cells. CHEMBL1123083
Human herpesvirus 1 ED50 = 25.0 ug ml-1 In vitro anti viral activity tested against HSV-1(Schooler) virus on Rabbit kidney cell cultures. CHEMBL1123083
Human herpesvirus 2 ED50 = 25.0 ug ml-1 In vitro anti viral activity tested against HSV-2(Curtis) virus on Rabbit kidney cell cultures; 25-50 CHEMBL1123083
Human herpesvirus 5 ED50 In vitro anti viral activity tested against HCMV(AD169) virus on MRC-5 cell monolayers; NA=Not active at 25 ug/mL CHEMBL1123083
Human herpesvirus 3 ED50 In vitro anti viral activity tested against VZV(KMcC) virus on MRC-5 cell monolayers; ND=Not done CHEMBL1123083
Human herpesvirus 1 Survivors = 1.0 Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 12.5 mg/kg administered subcutaneously; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average survival = 7.5 day Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 12.5 mg/kg administered subcutaneously CHEMBL1123083
Human herpesvirus 1 Survivors = 1.0 Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 3.1 mg/kg administered subcutaneously; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average survival = 6.5 day Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 3.1 mg/kg administered subcutaneously CHEMBL1123083
Human herpesvirus 1 Survivors = 0.0 Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 0.8 mg/kg administered subcutaneously; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average survival = 6.3 day Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 0.8 mg/kg administered subcutaneously CHEMBL1123083
Human herpesvirus 1 Inhibition = 14.0 % Compound was tested for the inhibition of HSV-1 polymerase CHEMBL1123186
DNA polymerase alpha subunit Inhibition = 0.0 % Compound was tested for the inhibition of HeLa DNA polymerase CHEMBL1123186