ID: ALA5269958

Max Phase: Preclinical

Molecular Formula: C9H11N3O4

Molecular Weight: 225.20

Representations

Canonical SMILES:  Nc1ccn([C@@H]2OC(CO)=C[C@H]2O)c(=O)n1

Standard InChI:  InChI=1S/C9H11N3O4/c10-7-1-2-12(9(15)11-7)8-6(14)3-5(4-13)16-8/h1-3,6,8,13-14H,4H2,(H2,10,11,15)/t6-,8-/m1/s1

Standard InChI Key:  VQMYKNBUURJYAP-HTRCEHHLSA-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: 225.20

Molecular Weight (Monoisotopic): 225.0750

AlogP: -1.41

#Rotatable Bonds: 2

Polar Surface Area: 110.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.25

CX Basic pKa:

CX LogP: -2.21

CX LogD: -2.21

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.57

Np Likeness Score: 1.15

References

1. Passow KT, Caldwell HS, Ngo KA, Arnold JJ, Antczak NM, Narayanan A, Jose J, Sturla SJ, Cameron CE, Ciota AT, Harki DA..  (2021)  A Chemical Strategy for Intracellular Arming of an Endogenous Broad-Spectrum Antiviral Nucleotide.,  64  (20.0): [PMID:34661397] [10.1021/acs.jmedchem.1c01481]

Source

Source(1):

• Scientific Literature