ID: ALA5180013

Max Phase: Preclinical

Molecular Formula: C10H14IN3O4

Molecular Weight: 367.14

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@@H]2CN[C@H](CO)[C@@H](O)C2)cc1I

Standard InChI:  InChI=1S/C10H14IN3O4/c11-6-3-14(10(18)13-9(6)17)5-1-8(16)7(4-15)12-2-5/h3,5,7-8,12,15-16H,1-2,4H2,(H,13,17,18)/t5-,7+,8-/m0/s1

Standard InChI Key:  XLUREOZXKQJQPI-ARDNSNSESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 367.14

Molecular Weight (Monoisotopic): 367.0029

AlogP: -1.60

#Rotatable Bonds: 2

Polar Surface Area: 107.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.68

CX Basic pKa: 8.01

CX LogP: -1.84

CX LogD: -2.20

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: 0.66

References

1. De Fenza M, Esposito A, Talarico G, Andrei G, Snoeck R, D'Alonzo D, Guaragna A..  (2022)  Synthesis and antiviral properties of biomimetic iminosugar-based nucleosides.,  241  [PMID:35933787] [10.1016/j.ejmech.2022.114618]

Source

Source(1):

• Scientific Literature