ID: ALA2368799

Max Phase: Preclinical

Molecular Formula: C10H12F2N2O5

Molecular Weight: 278.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1CF

Standard InChI:  InChI=1S/C10H12F2N2O5/c11-1-4-2-14(10(18)13-8(4)17)9-6(12)7(16)5(3-15)19-9/h2,5-7,9,15-16H,1,3H2,(H,13,17,18)/t5-,6+,7-,9-/m1/s1

Standard InChI Key:  WEPKIVCZNIVAHU-JVZYCSMKSA-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: 278.21

Molecular Weight (Monoisotopic): 278.0714

AlogP: -1.41

#Rotatable Bonds: 3

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: 9.42

CX Basic pKa:

CX LogP: -1.52

CX LogD: -1.52

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.63

Np Likeness Score: 0.61

References

1. Matulic-Adamic J, Takahashi K, Chou TC, Gadler H, Price RW, Reddy AR, Kalman TI, Watanabe KA..  (1988)  Nucleosides. 150. Synthesis and some biological properties of 5-monofluoromethyl, 5-difluoromethyl, and 5-trifluoromethyl derivatives of 2'-deoxyuridine and 2'-deoxy-2'-fluoro-beta-D-arabinofuranosyluracil.,  31  (8): [PMID:2840503] [10.1021/jm00403a026]

Source

Source(1):

• Scientific Literature