ID: ALA4447088

Max Phase: Preclinical

Molecular Formula: C10H12N2O4

Molecular Weight: 224.22

Molecule Type: Unknown

Representations

Canonical SMILES:  O=c1ccn([C@@]23C[C@@H]2C[C@@H](CO)O3)c(=O)[nH]1

Standard InChI:  InChI=1S/C10H12N2O4/c13-5-7-3-6-4-10(6,16-7)12-2-1-8(14)11-9(12)15/h1-2,6-7,13H,3-5H2,(H,11,14,15)/t6-,7-,10+/m0/s1

Standard InChI Key:  PWWBUWWEPIIAHP-MHYGZLNHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 224.22

Molecular Weight (Monoisotopic): 224.0797

AlogP: -1.01

#Rotatable Bonds: 2

Polar Surface Area: 84.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.70

CX Basic pKa:

CX LogP: -0.79

CX LogD: -0.80

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: 0.77

References

1. Rico L, Hanessian S..  (2019)  Synthesis of 1',2'-methano-2',3'-dideoxynucleosides as potential antivirals.,  29  (4): [PMID:30612845] [10.1016/j.bmcl.2018.12.054]

Source

Source(1):

• Scientific Literature