ID: ALA5198761

Max Phase: Preclinical

Molecular Formula: C11H15N5Na4O9P2

Molecular Weight: 427.25

Representations

Canonical SMILES:  Nc1nc2c(ncn2CC(COCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C11H19N5O9P2.4Na/c12-11-14-9-8(10(17)15-11)13-4-16(9)1-7(2-24-5-26(18,19)20)3-25-6-27(21,22)23;;;;/h4,7H,1-3,5-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17);;;;/q;4*+1/p-4

Standard InChI Key:  YHKWTOWBXBIBBT-UHFFFAOYSA-J

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: 427.25

Molecular Weight (Monoisotopic): 427.0658

AlogP: -1.38

#Rotatable Bonds: 10

Polar Surface Area: 223.11

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.05

CX Basic pKa: 0.35

CX LogP: -3.95

CX LogD: -8.40

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.24

Np Likeness Score: -0.05

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