ID: ALA5185264

Max Phase: Preclinical

Molecular Formula: C10H13N4Na2O6P

Molecular Weight: 318.23

Representations

Canonical SMILES:  O=c1[nH]cnc2c1ncn2CCCC(O)C(O)P(=O)([O-])[O-].[Na+].[Na+]

Standard InChI:  InChI=1S/C10H15N4O6P.2Na/c15-6(10(17)21(18,19)20)2-1-3-14-5-13-7-8(14)11-4-12-9(7)16;;/h4-6,10,15,17H,1-3H2,(H,11,12,16)(H2,18,19,20);;/q;2*+1/p-2

Standard InChI Key:  NTNAUPPCXXXPSG-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: 318.23

Molecular Weight (Monoisotopic): 318.0729

AlogP: -1.24

#Rotatable Bonds: 6

Polar Surface Area: 161.56

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.34

CX Basic pKa: 0.52

CX LogP: -3.16

CX LogD: -5.28

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.41

Np Likeness Score: -0.28

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