sodium (S)-2-(octadecyloxy)ethyl (1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yloxy) methylphosphonate

ID: ALA479529

Chembl Id: CHEMBL479529

PubChem CID: 44591438

Max Phase: Preclinical

Molecular Formula: C28H53N3NaO7P

Molecular Weight: 575.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCOCCOP(=O)([O-])CO[C@H](CO)Cn1ccc(N)nc1=O.[Na+]

Standard InChI:  InChI=1S/C28H54N3O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-21-22-38-39(34,35)25-37-26(24-32)23-31-19-18-27(29)30-28(31)33;/h18-19,26,32H,2-17,20-25H2,1H3,(H,34,35)(H2,29,30,33);/q;+1/p-1/t26-;/m0./s1

Standard InChI Key:  AWNLXRBMSQEWNH-SNYZSRNZSA-M

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: 575.73

Molecular Weight (Monoisotopic): 575.3699

AlogP: 5.64

#Rotatable Bonds: 27

Polar Surface Area: 146.13

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.89

CX Basic pKa:

CX LogP: 5.30

CX LogD: 2.99

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.09

Np Likeness Score: 0.18

References

1. Prado-Prado FJ, Martinez de la Vega O, Uriarte E, Ubeira FM, Chou KC, González-Díaz H..  (2009)  Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks.,  17  (2): [PMID:19112024] [10.1016/j.bmc.2008.11.075]

Source

Source(1):

• Scientific Literature