ID: ALA350612

Max Phase: Preclinical

Molecular Formula: C15H15FN3O9P

Molecular Weight: 431.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccn(COC2COP(=O)(Oc3ccc([N+](=O)[O-])cc3)OC2CF)c(=O)[nH]1

Standard InChI:  InChI=1S/C15H15FN3O9P/c16-7-12-13(25-9-18-6-5-14(20)17-15(18)21)8-26-29(24,28-12)27-11-3-1-10(2-4-11)19(22)23/h1-6,12-13H,7-9H2,(H,17,20,21)

Standard InChI Key:  DYBFLTDKRZVCBB-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: 431.27

Molecular Weight (Monoisotopic): 431.0530

AlogP: 1.36

#Rotatable Bonds: 7

Polar Surface Area: 151.99

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.86

CX Basic pKa:

CX LogP: 1.12

CX LogD: 1.12

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -0.45

References

1. Vemishetti P, Saibaba R, Panzica RP, Abushanab E..  (1990)  The preparation of 2'-deoxy-2'-fluoro-1',2'-seconucleosides as potential antiviral agents.,  33  (2): [PMID:2299635] [10.1021/jm00164a035]

Source

Source(1):

• Scientific Literature