ID: ALA5197487

Max Phase: Preclinical

Molecular Formula: C9H11N4Na2O6P

Molecular Weight: 304.20

Representations

Canonical SMILES:  O=c1[nH]cnc2c1ncn2CCOCC(O)P(=O)([O-])[O-].[Na+].[Na+]

Standard InChI:  InChI=1S/C9H13N4O6P.2Na/c14-6(20(16,17)18)3-19-2-1-13-5-12-7-8(13)10-4-11-9(7)15;;/h4-6,14H,1-3H2,(H,10,11,15)(H2,16,17,18);;/q;2*+1/p-2

Standard InChI Key:  XBWZPOYUTYXAPK-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: 304.20

Molecular Weight (Monoisotopic): 304.0573

AlogP: -1.37

#Rotatable Bonds: 6

Polar Surface Area: 150.56

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.34

CX Basic pKa: 0.48

CX LogP: -3.18

CX LogD: -5.32

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.38

Np Likeness Score: -0.67

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