ID: ALA4126234

Max Phase: Preclinical

Molecular Formula: C12H13N5O4

Molecular Weight: 291.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21

Standard InChI:  InChI=1S/C12H13N5O4/c13-4-12(20)8(19)7(3-18)21-11(12)17-2-1-6-9(14)15-5-16-10(6)17/h1-2,5,7-8,11,18-20H,3H2,(H2,14,15,16)/t7-,8-,11-,12-/m1/s1

Standard InChI Key:  NPAGIAXHISSAHV-GAJNKVMBSA-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: 291.27

Molecular Weight (Monoisotopic): 291.0968

AlogP: -1.48

#Rotatable Bonds: 2

Polar Surface Area: 150.44

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.82

CX Basic pKa: 6.50

CX LogP: -1.51

CX LogD: -1.57

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.49

Np Likeness Score: 0.79

References

1. Wang G, Lim SP, Chen YL, Hunziker J, Rao R, Gu F, Seh CC, Ghafar NA, Xu H, Chan K, Lin X, Saunders OL, Fenaux M, Zhong W, Shi PY, Yokokawa F..  (2018)  Structure-activity relationship of uridine-based nucleoside phosphoramidate prodrugs for inhibition of dengue virus RNA-dependent RNA polymerase.,  28  (13): [PMID:29801997] [10.1016/j.bmcl.2018.04.069]

Source

Source(1):

• Scientific Literature