ID: ALA3357216

Max Phase: Preclinical

Molecular Formula: C13H17FN4O3

Molecular Weight: 296.30

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H17FN4O3/c14-7-4-16-13(15)9-10(7)18(5-17-9)8-3-6(1-2-19)11(20)12(8)21/h4-6,8,11-12,19-21H,1-3H2,(H2,15,16)/t6-,8+,11+,12-/m0/s1

Standard InChI Key:  WSASROCLCYETED-WEPFQVLXSA-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: 296.30

Molecular Weight (Monoisotopic): 296.1285

AlogP: -0.18

#Rotatable Bonds: 3

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: 13.36

CX Basic pKa: 4.08

CX LogP: -1.25

CX LogD: -1.25

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: 0.69

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