trisodium 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethoxy-(phosphonatomethyl)phosphinate

ID: ALA4434721

Chembl Id: CHEMBL4434721

PubChem CID: 155510760

Max Phase: Preclinical

Molecular Formula: C8H11N2Na3O9P2

Molecular Weight: 344.15

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C8H14N2O9P2.3Na/c11-7-1-2-10(8(12)9-7)5-18-3-4-19-21(16,17)6-20(13,14)15;;;/h1-2H,3-6H2,(H,16,17)(H,9,11,12)(H2,13,14,15);;;/q;3*+1/p-3

Standard InChI Key:  KXPTXZYAGUHKIK-UHFFFAOYSA-K

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: 344.15

Molecular Weight (Monoisotopic): 344.0175

AlogP: -1.15

#Rotatable Bonds: 8

Polar Surface Area: 168.15

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.97

CX Basic pKa: ┄

CX LogP: -2.20

CX LogD: -6.87

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.34

Np Likeness Score: -0.14

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