US8618075, 1b

ID: ALA3665112

PubChem CID: 68025583

Max Phase: Preclinical

Molecular Formula: C9H14F2N2O5

Molecular Weight: 268.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1N[C@@H](O)CCN1C1O[C@H](CO)[C@@H](O)C1(F)F

Standard InChI:  InChI=1S/C9H14F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h4-7,14-16H,1-3H2,(H,12,17)/t4-,5+,6-,7?/m1/s1

Standard InChI Key:  VUDZSIYXZUYWSC-JFRCYRBUSA-N

Molfile:  

     RDKit          2D

 18 19  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
    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
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -0.0955    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960   -0.5221    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  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17  3  1  0
 17 18  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA3665112

   (4S)-1-[(4R,5R)-3,3-difluoro-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: 268.22

Molecular Weight (Monoisotopic): 268.0871

AlogP: -1.57

#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: 11.00

CX Basic pKa: ┄

CX LogP: -1.41

CX LogD: -1.41

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.48

Np Likeness Score: 1.22

References

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

Source

Source(1):

• BindingDB Database