disodium 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl phosphate

ID: ALA4541997

Chembl Id: CHEMBL4541997

PubChem CID: 155551560

Max Phase: Preclinical

Molecular Formula: C7H9N2Na2O7P

Molecular Weight: 266.15

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C7H11N2O7P.2Na/c10-6-1-2-9(7(11)8-6)5-15-3-4-16-17(12,13)14;;/h1-2H,3-5H2,(H,8,10,11)(H2,12,13,14);;/q;2*+1/p-2

Standard InChI Key:  GEECDZALADWSQH-UHFFFAOYSA-L

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: 266.15

Molecular Weight (Monoisotopic): 266.0304

AlogP: -1.38

#Rotatable Bonds: 6

Polar Surface Area: 130.85

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.21

CX Basic pKa: ┄

CX LogP: -1.38

CX LogD: -4.93

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.43

Np Likeness Score: 0.03

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