2-Amino-9-[2-(2-oxo-4H-2lambda5-benzo[1,3,2]dioxaphosphinin-2-yloxy)-ethoxymethyl]-3,9-dihydro-purin-6-one

ID: ALA1257088

Chembl Id: CHEMBL1257088

PubChem CID: 135517402

Max Phase: Preclinical

Molecular Formula: C15H16N5O6P

Molecular Weight: 393.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(=O)c2ncn(COCCOP3(=O)OCc4ccccc4O3)c2[nH]1

Standard InChI:  InChI=1S/C15H16N5O6P/c16-15-18-13-12(14(21)19-15)17-8-20(13)9-23-5-6-24-27(22)25-7-10-3-1-2-4-11(10)26-27/h1-4,8H,5-7,9H2,(H3,16,18,19,21)

Standard InChI Key:  QTGJXXZGGXPMPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1257088

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 393.30

Molecular Weight (Monoisotopic): 393.0838

AlogP: 1.41

#Rotatable Bonds: 6

Polar Surface Area: 143.58

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.99

CX Basic pKa: 2.85

CX LogP: 1.01

CX LogD: 1.01

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -0.32

References

1. Randhawa P, Zemlicka J, Sauerbrei A, Meier C, Hostetler KY, Beadle JR, Farasati NA, Huang Y, Bradley M..  (2008)  Anti-BK virus activity of nucleoside analogs.,  52  (4): [PMID:18285481] [10.1128/aac.01241-07]

Source

Source(1):

• Scientific Literature