sodium 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethoxyphosphinate

ID: ALA4439358

Chembl Id: CHEMBL4439358

PubChem CID: 155513798

Max Phase: Preclinical

Molecular Formula: C7H10N2NaO6P

Molecular Weight: 250.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1ccn(COCCO[PH](=O)[O-])c(=O)[nH]1.[Na+]

Standard InChI:  InChI=1S/C7H11N2O6P.Na/c10-6-1-2-9(7(11)8-6)5-14-3-4-15-16(12)13;/h1-2,16H,3-5H2,(H,12,13)(H,8,10,11);/q;+1/p-1

Standard InChI Key:  KKFOLKHMTTZKBB-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 250.15

Molecular Weight (Monoisotopic): 250.0355

AlogP: -1.09

#Rotatable Bonds: 6

Polar Surface Area: 110.62

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.60

CX Basic pKa: ┄

CX LogP: -0.87

CX LogD: -3.13

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.49

Np Likeness Score: -0.28

References

1. Nassir M, Pelletier J, Arad U, Arguin G, Khazanov N, Gendron FP, Sévigny J, Senderowitz H, Fischer B..  (2019)  Structure-activity relationship study of NPP1 inhibitors based on uracil-N1-(methoxy)ethyl-β-phosphate scaffold.,  184  [PMID:31610377] [10.1016/j.ejmech.2019.111754]

Source

Source(1):

• Scientific Literature