ID: ALA450164

Max Phase: Preclinical

Molecular Formula: C10H12FNO6

Molecular Weight: 261.20

Molecule Type: Small molecule

Representations

Synonyms (1): 3-fluoro-3-deazauridine
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=c1c(F)c(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H12FNO6/c11-6-4(14)1-2-12(9(6)17)10-8(16)7(15)5(3-13)18-10/h1-2,5,7-8,10,13-16H,3H2/t5-,7-,8-,10-/m1/s1

Standard InChI Key:  BKFGOEDDMLZXNF-VPCXQMTMSA-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: 261.20

Molecular Weight (Monoisotopic): 261.0649

AlogP: -1.70

#Rotatable Bonds: 2

Polar Surface Area: 112.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.48

CX Basic pKa:

CX LogP: -1.74

CX LogD: -1.78

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.50

Np Likeness Score: 1.17

References

1. Robins MJ, Yang H, Miranda K, Peterson MA, De Clercq E, Balzarini J..  (2009)  Synthesis and biological evaluation of 3,3-difluoropyridine-2,4(1H,3H)-dione and 3-deaza-3-fluorouracil base and nucleoside derivatives.,  52  (9): [PMID:19378989] [10.1021/jm900203h]

Source

Source(1):

• Scientific Literature