ID: ALA1213579

Max Phase: Preclinical

Molecular Formula: C11H15FN2O5

Molecular Weight: 274.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C11H15FN2O5/c1-2-5-3-14(11(18)13-9(5)17)10-7(12)8(16)6(4-15)19-10/h3,6-8,10,15-16H,2,4H2,1H3,(H,13,17,18)/t6-,7+,8-,10-/m0/s1

Standard InChI Key:  SWFJAJRDLUUIOA-ODHVRURNSA-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: 274.25

Molecular Weight (Monoisotopic): 274.0965

AlogP: -1.31

#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: 10.10

CX Basic pKa:

CX LogP: -0.68

CX LogD: -0.68

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.63

Np Likeness Score: 0.53

References

1. Krug PW, Schinazi RF, Hilliard JK..  (2010)  Inhibition of B virus (Macacine herpesvirus 1) by conventional and experimental antiviral compounds.,  54  (1): [PMID:19858259] [10.1128/aac.01435-08]

2. Shakya N, Srivastav NC, Bhavanam S, Tse C, Desroches N, Agrawal B, Kunimoto DY, Kumar R..  (2012)  Discovery of novel 5-(ethyl or hydroxymethyl) analogs of 2'-'up' fluoro (or hydroxyl) pyrimidine nucleosides as a new class of Mycobacterium tuberculosis, Mycobacterium bovis and Mycobacterium avium inhibitors.,  20  (13): [PMID:22664188] [10.1016/j.bmc.2012.05.004]

Source

Source(1):

• Scientific Literature