[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethoxy-sulfido-phosphinothioyl]oxy-[[hydroxy(oxido)phosphoryl]methyl]phosphinate

ID: ALA4443638

Chembl Id: CHEMBL4443638

PubChem CID: 155516571

Max Phase: Preclinical

Molecular Formula: C8H15N2O10P3S2

Molecular Weight: 456.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1ccn(COCCOP(=S)(S)OP(=O)(O)CP(=O)(O)O)c(=O)[nH]1

Standard InChI:  InChI=1S/C8H15N2O10P3S2/c11-7-1-2-10(8(12)9-7)5-18-3-4-19-23(24,25)20-22(16,17)6-21(13,14)15/h1-2H,3-6H2,(H,16,17)(H,24,25)(H,9,11,12)(H2,13,14,15)

Standard InChI Key:  IGNBLEMYTVSCCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4443638

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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: 456.27

Molecular Weight (Monoisotopic): 455.9381

AlogP: 0.02

#Rotatable Bonds: 10

Polar Surface Area: 177.38

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.09

CX Basic pKa: ┄

CX LogP: -0.79

CX LogD: -6.93

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.18

Np Likeness Score: -0.07

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