trisodium [dichloro(phosphonato)methyl]-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethoxy]phosphinate

ID: ALA4435484

Chembl Id: CHEMBL4435484

PubChem CID: 155511346

Max Phase: Preclinical

Molecular Formula: C8H9Cl2N2Na3O9P2

Molecular Weight: 413.04

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C8H12Cl2N2O9P2.3Na/c9-8(10,22(15,16)17)23(18,19)21-4-3-20-5-12-2-1-6(13)11-7(12)14;;;/h1-2H,3-5H2,(H,18,19)(H,11,13,14)(H2,15,16,17);;;/q;3*+1/p-3

Standard InChI Key:  NDIVEDZWMQMCHD-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: 413.04

Molecular Weight (Monoisotopic): 411.9395

AlogP: -0.02

#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: 0.32

CX Basic pKa: ┄

CX LogP: 0.09

CX LogD: -4.70

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.26

Np Likeness Score: -0.15

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