ID: ALA4465876

Max Phase: Preclinical

Molecular Formula: C8H13Cl2N2O10P3S2

Molecular Weight: 525.16

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C8H13Cl2N2O10P3S2/c9-8(10,23(15,16)17)24(18,19)22-25(26,27)21-4-3-20-5-12-2-1-6(13)11-7(12)14/h1-2H,3-5H2,(H,18,19)(H,26,27)(H,11,13,14)(H2,15,16,17)

Standard InChI Key:  QLXXYVBLECNMRK-UHFFFAOYSA-N

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

Properties

Molecular Weight: 525.16

Molecular Weight (Monoisotopic): 523.8602

AlogP: 1.15

#Rotatable Bonds: 10

Polar Surface Area: 177.38

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.74

CX Basic pKa:

CX LogP: 1.50

CX LogD: -4.78

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.13

Np Likeness Score: -0.08

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