ID: ALA2420079

Max Phase: Preclinical

Molecular Formula: C10H14FN4O5P

Molecular Weight: 320.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]cnc2c1ncn2C[C@H](CF)OCCP(=O)(O)O

Standard InChI:  InChI=1S/C10H14FN4O5P/c11-3-7(20-1-2-21(17,18)19)4-15-6-14-8-9(15)12-5-13-10(8)16/h5-7H,1-4H2,(H,12,13,16)(H2,17,18,19)/t7-/m0/s1

Standard InChI Key:  YHDADVFTEPOWNB-ZETCQYMHSA-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: 320.22

Molecular Weight (Monoisotopic): 320.0686

AlogP: -0.35

#Rotatable Bonds: 7

Polar Surface Area: 130.33

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.80

CX Basic pKa: 0.53

CX LogP: -2.52

CX LogD: -4.70

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -0.34

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