ID: ALA4451188

Max Phase: Preclinical

Molecular Formula: C10H13N3O3

Molecular Weight: 223.23

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ccn([C@@]23C[C@@H]2C[C@@H](CO)O3)c(=O)n1

Standard InChI:  InChI=1S/C10H13N3O3/c11-8-1-2-13(9(15)12-8)10-4-6(10)3-7(5-14)16-10/h1-2,6-7,14H,3-5H2,(H2,11,12,15)/t6-,7-,10+/m0/s1

Standard InChI Key:  CMXBAGGGFWIPHS-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: 223.23

Molecular Weight (Monoisotopic): 223.0957

AlogP: -0.72

#Rotatable Bonds: 2

Polar Surface Area: 90.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -1.18

CX LogD: -1.18

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.69

Np Likeness Score: 0.93

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