ID: ALA1821964

Max Phase: Preclinical

Molecular Formula: C12H14N2O3

Molecular Weight: 234.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@@H]2C=C[C@@]3(CO)C[C@@H]23)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C12H14N2O3/c1-7-5-14(11(17)13-10(7)16)9-2-3-12(6-15)4-8(9)12/h2-3,5,8-9,15H,4,6H2,1H3,(H,13,16,17)/t8-,9+,12-/m0/s1

Standard InChI Key:  QPYQVQQWMIJOQF-SBMIAAHKSA-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: 234.25

Molecular Weight (Monoisotopic): 234.1004

AlogP: -0.05

#Rotatable Bonds: 2

Polar Surface Area: 75.09

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.30

CX Basic pKa:

CX LogP: -0.32

CX LogD: -0.32

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.70

Np Likeness Score: 1.00

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]

2. Nicolaou KC, Ellery SP, Rivas F, Saye K, Rogers E, Workinger TJ, Schallenberger M, Tawatao R, Montero A, Hessell A, Romesberg F, Carson D, Burton D..  (2011)  Synthesis and biological evaluation of 2',4'- and 3',4'-bridged nucleoside analogues.,  19  (18): [PMID:21840722] [10.1016/j.bmc.2011.07.022]

Source

Source(1):

• Scientific Literature