ID: ALA5186759

Max Phase: Preclinical

Molecular Formula: C9H12N5Na2O6P

Molecular Weight: 319.21

Representations

Canonical SMILES:  Nc1nc2c(ncn2CCOCC(O)P(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+]

Standard InChI:  InChI=1S/C9H14N5O6P.2Na/c10-9-12-7-6(8(16)13-9)11-4-14(7)1-2-20-3-5(15)21(17,18)19;;/h4-5,15H,1-3H2,(H2,17,18,19)(H3,10,12,13,16);;/q;2*+1/p-2

Standard InChI Key:  ZBFSLWYERVHPCU-UHFFFAOYSA-L

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 319.21

Molecular Weight (Monoisotopic): 319.0682

AlogP: -1.79

#Rotatable Bonds: 6

Polar Surface Area: 176.58

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.26

CX Basic pKa: 0.36

CX LogP: -3.25

CX LogD: -5.41

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.30

Np Likeness Score: -0.40

References

1. Klejch T, Keough DT, King G, Doleželová E, Česnek M, Buděšínský M, Zíková A, Janeba Z, Guddat LW, Hocková D..  (2022)  Stereo-Defined Acyclic Nucleoside Phosphonates are Selective and Potent Inhibitors of Parasite 6-Oxopurine Phosphoribosyltransferases.,  65  (5.0): [PMID:35175749] [10.1021/acs.jmedchem.1c01881]

Source

Source(1):

• Scientific Literature