ID: ALA1795534

Max Phase: Preclinical

Molecular Formula: C11H12N2O3

Molecular Weight: 220.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1nc(O)ccn1[C@H]1C=C[C@]2(CO)C[C@H]12

Standard InChI:  InChI=1S/C11H12N2O3/c14-6-11-3-1-8(7(11)5-11)13-4-2-9(15)12-10(13)16/h1-4,7-8,14H,5-6H2,(H,12,15,16)/t7-,8+,11-/m1/s1

Standard InChI Key:  OBYSYVYWSAPKBE-VHSKPIJISA-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: 220.23

Molecular Weight (Monoisotopic): 220.0848

AlogP: 0.06

#Rotatable Bonds: 2

Polar Surface Area: 75.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.81

CX Basic pKa:

CX LogP: -0.35

CX LogD: -0.49

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.69

Np Likeness Score: 1.14

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