ID: ALA1807153

Max Phase: Preclinical

Molecular Formula: C9H9F2IN2O5

Molecular Weight: 390.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1I

Standard InChI:  InChI=1S/C9H9F2IN2O5/c10-9(11)5(16)4(2-15)19-7(9)14-1-3(12)6(17)13-8(14)18/h1,4-5,7,15-16H,2H2,(H,13,17,18)/t4-,5-,7-/m1/s1

Standard InChI Key:  BJRMDAMJOPZBGQ-WYDQCIBASA-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: 390.08

Molecular Weight (Monoisotopic): 389.9524

AlogP: -0.97

#Rotatable Bonds: 2

Polar Surface Area: 104.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.45

CX Basic pKa:

CX LogP: -0.10

CX LogD: -0.14

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.56

Np Likeness Score: 0.79

References

1. Quintiliani M, Persoons L, Solaroli N, Karlsson A, Andrei G, Snoeck R, Balzarini J, McGuigan C..  (2011)  Design, synthesis and biological evaluation of 2'-deoxy-2',2'-difluoro-5-halouridine phosphoramidate ProTides.,  19  (14): [PMID:21696963] [10.1016/j.bmc.2011.05.037]

Source

Source(1):

• Scientific Literature