ID: ALA3357215

Max Phase: Preclinical

Molecular Formula: C12H15FN4O3

Molecular Weight: 282.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C12H15FN4O3/c13-6-2-15-12(14)8-9(6)17(4-16-8)7-1-5(3-18)10(19)11(7)20/h2,4-5,7,10-11,18-20H,1,3H2,(H2,14,15)/t5-,7-,10-,11+/m1/s1

Standard InChI Key:  GDEXCDQKFCZHJD-OFBQIVOGSA-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: 282.27

Molecular Weight (Monoisotopic): 282.1128

AlogP: -0.57

#Rotatable Bonds: 2

Polar Surface Area: 117.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.33

CX Basic pKa: 4.08

CX LogP: -1.65

CX LogD: -1.65

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.59

Np Likeness Score: 0.76

References

1. Chen Q, Liu C, Komazin G, Bowlin TL, Schneller SW..  (2014)  Synthesis and antiviral activities of 3-deaza-3-fluoroaristeromycin and its 5' analogues.,  22  (24): [PMID:25456389] [10.1016/j.bmc.2014.10.014]

Source

Source(1):

• Scientific Literature