Uridine 5'-Palpha,alpha-dithiodiphosphate

ID: ALA4216822

Chembl Id: CHEMBL4216822

PubChem CID: 145974468

Max Phase: Preclinical

Molecular Formula: C9H14N2O10P2S2

Molecular Weight: 436.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1ccn([C@@H]2O[C@H](COP(=S)(S)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1

Standard InChI:  InChI=1S/C9H14N2O10P2S2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-23(24,25)21-22(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,24,25)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

Standard InChI Key:  ZJKMGDLBZBSPFY-XVFCMESISA-N

Alternative Forms

1. Parent:

   

   ALA4216822

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 436.30

Molecular Weight (Monoisotopic): 435.9565

AlogP: -1.56

#Rotatable Bonds: 6

Polar Surface Area: 180.54

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.26

CX Basic pKa: ┄

CX LogP: -1.33

CX LogD: -5.43

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.22

Np Likeness Score: 1.20

References

1. Zelikman V, Pelletier J, Simhaev L, Sela A, Gendron FP, Arguin G, Senderowitz H, Sévigny J, Fischer B..  (2018)  Highly Selective and Potent Ectonucleotide Pyrophosphatase-1 (NPP1) Inhibitors Based on Uridine 5'-Pα,α-Dithiophosphate Analogues.,  61  (9): [PMID:29681152] [10.1021/acs.jmedchem.7b01906]

Source

Source(1):

• Scientific Literature