ID: ALA1795532

Max Phase: Preclinical

Molecular Formula: C12H13N5O

Molecular Weight: 243.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1C=C[C@@]2(CO)C[C@@H]12

Standard InChI:  InChI=1S/C12H13N5O/c13-10-9-11(15-5-14-10)17(6-16-9)8-1-2-12(4-18)3-7(8)12/h1-2,5-8,18H,3-4H2,(H2,13,14,15)/t7-,8+,12-/m0/s1

Standard InChI Key:  JFGJSNSOHGYFIE-SXMVTHIZSA-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: 243.27

Molecular Weight (Monoisotopic): 243.1120

AlogP: 0.52

#Rotatable Bonds: 2

Polar Surface Area: 89.85

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: 4.11

CX LogP: -0.40

CX LogD: -0.40

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: 1.05

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