ID: ALA2368800

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]2C[C@H](O)[C@@H](CO)O2)cc1C(F)F

Standard InChI:  InChI=1S/C10H12F2N2O5/c11-8(12)4-2-14(10(18)13-9(4)17)7-1-5(16)6(3-15)19-7/h2,5-8,15-16H,1,3H2,(H,13,17,18)/t5-,6+,7+/m0/s1

Standard InChI Key:  YATQDPXPMDMPID-RRKCRQDMSA-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: -0.89

#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: 8.99

CX Basic pKa:

CX LogP: -1.24

CX LogD: -1.25

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: 0.42

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