ID: ALA1795531

Max Phase: Preclinical

Molecular Formula: C11H13N3O2

Molecular Weight: 219.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccn([C@@H]2C=C[C@@]3(CO)C[C@@H]23)c(=O)n1

Standard InChI:  InChI=1S/C11H13N3O2/c12-9-2-4-14(10(16)13-9)8-1-3-11(6-15)5-7(8)11/h1-4,7-8,15H,5-6H2,(H2,12,13,16)/t7-,8+,11-/m0/s1

Standard InChI Key:  MZQHWDITUMVLPG-RNSXUZJQSA-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: 219.24

Molecular Weight (Monoisotopic): 219.1008

AlogP: -0.07

#Rotatable Bonds: 2

Polar Surface Area: 81.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -1.10

CX LogD: -1.10

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.68

Np Likeness Score: 1.40

References

1. Park AY, Kim WH, Kang JA, Lee HJ, Lee CK, Moon HR..  (2011)  Synthesis of enantiomerically pure D- and L-bicyclo[3.1.0]hexenyl carbanucleosides and their antiviral evaluation.,  19  (13): [PMID:21658957] [10.1016/j.bmc.2011.05.026]

Source

Source(1):

• Scientific Literature