ID: ALA1795533

Max Phase: Preclinical

Molecular Formula: C12H13N5O2

Molecular Weight: 259.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(O)c2ncn([C@@H]3C=C[C@@]4(CO)C[C@@H]34)c2n1

Standard InChI:  InChI=1S/C12H13N5O2/c13-11-15-9-8(10(19)16-11)14-5-17(9)7-1-2-12(4-18)3-6(7)12/h1-2,5-7,18H,3-4H2,(H3,13,15,16,19)/t6-,7+,12-/m0/s1

Standard InChI Key:  ITTNDCOUECURQC-KJNMHVQDSA-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: 259.27

Molecular Weight (Monoisotopic): 259.1069

AlogP: 0.22

#Rotatable Bonds: 2

Polar Surface Area: 110.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.61

CX Basic pKa: 1.18

CX LogP: -0.02

CX LogD: -0.02

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: 0.66

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