US8618075, 2b

ID: ALA3665113

PubChem CID: 68025579

Max Phase: Preclinical

Molecular Formula: C9H15FN2O5

Molecular Weight: 250.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1N[C@@H](O)CCN1C1O[C@H](CO)[C@@H](O)[C@@H]1F

Standard InChI:  InChI=1S/C9H15FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h4-8,13-15H,1-3H2,(H,11,16)/t4-,5+,6+,7-,8?/m1/s1

Standard InChI Key:  RTGAEUWOUHUIHP-XLSKCSLXSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  1  0  0  0  0  0999 V2000
    4.0971   -5.6353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054   -4.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955    0.2934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1467   -1.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  3  1  0
  8  9  1  6
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3665113

   (4S)-1-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one

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

Calculated Properties

Molecular Weight: 250.23

Molecular Weight (Monoisotopic): 250.0965

AlogP: -1.86

#Rotatable Bonds: 2

Polar Surface Area: 102.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.44

CX Basic pKa: ┄

CX LogP: -1.85

CX LogD: -1.85

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.46

Np Likeness Score: 1.28

References

1.  (2013)  Certain compounds, compositions and methods, 

Source

Source(1):

• BindingDB Database