ID: ALA2115443

Max Phase: Preclinical

Molecular Formula: C8H10BrN3O4

Molecular Weight: 292.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(=O)n([C@H]2CO[C@@H](CO)O2)cc1Br

Standard InChI:  InChI=1S/C8H10BrN3O4/c9-4-1-12(8(14)11-7(4)10)5-3-15-6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6-/m1/s1

Standard InChI Key:  YSEUJPGXPHRMRF-PHDIDXHHSA-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: 292.09

Molecular Weight (Monoisotopic): 290.9855

AlogP: -0.55

#Rotatable Bonds: 2

Polar Surface Area: 99.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.85

CX Basic pKa:

CX LogP: -0.49

CX LogD: -0.49

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: 0.55

References

1. Wilson LJ, Choi W, Spurling T, Liotta DC, Schinazi RF, Cannon D, Painter GR, St. Clair M, Furman PA.  (1993)  The synthesis and anti-hiv activity of pyrimidine dioxolanyl nucleosides,  3  (2): [10.1016/S0960-894X(01)80870-2]

2. Lee M, Chu CK, Balakrishna Pai S, Zhu Y, Cheng Y, Chun MW, Chung WK.  (1995)  Dioxolane cytosine nucleosides as anti-hepatitis B agents,  5  (17): [10.1016/0960-894X(95)00343-R]

Source

Source(1):

• Scientific Literature