ID: ALA2420081

Max Phase: Preclinical

Molecular Formula: C10H15FN5O5P

Molecular Weight: 335.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2c(ncn2CC(CF)OCCP(=O)(O)O)c(=O)[nH]1

Standard InChI:  InChI=1S/C10H15FN5O5P/c11-3-6(21-1-2-22(18,19)20)4-16-5-13-7-8(16)14-10(12)15-9(7)17/h5-6H,1-4H2,(H2,18,19,20)(H3,12,14,15,17)

Standard InChI Key:  VRQBJPYUSNGTIA-UHFFFAOYSA-N

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

Properties

Molecular Weight: 335.23

Molecular Weight (Monoisotopic): 335.0795

AlogP: -0.77

#Rotatable Bonds: 7

Polar Surface Area: 156.35

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.79

CX Basic pKa: 0.43

CX LogP: -2.59

CX LogD: -4.79

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: -0.10

References

1. Baszczyňski O, Hocková D, Janeba Z, Holý A, Jansa P, Dračínský M, Keough DT, Guddat LW..  (2013)  The effect of novel [3-fluoro-(2-phosphonoethoxy)propyl]purines on the inhibition of Plasmodium falciparum, Plasmodium vivax and human hypoxanthine-guanine-(xanthine) phosphoribosyltransferases.,  67  [PMID:23850568] [10.1016/j.ejmech.2013.06.032]

Source

Source(1):

• Scientific Literature