ID: ALA2368768

Max Phase: Preclinical

Molecular Formula: C10H13FN2O6

Molecular Weight: 276.22

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)cc1CO

Standard InChI:  InChI=1S/C10H13FN2O6/c11-6-7(16)5(3-15)19-9(6)13-1-4(2-14)8(17)12-10(13)18/h1,5-7,9,14-16H,2-3H2,(H,12,17,18)/t5-,6+,7-,9-/m1/s1

Standard InChI Key:  QQGGRUHEDAEEQQ-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: 276.22

Molecular Weight (Monoisotopic): 276.0758

AlogP: -2.38

#Rotatable Bonds: 3

Polar Surface Area: 124.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.74

CX Basic pKa:

CX LogP: -2.41

CX LogD: -2.41

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.49

Np Likeness Score: 0.72

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