US9040501, 878895

ID: ALA3658873

PubChem CID: 46937781

Max Phase: Preclinical

Molecular Formula: C10H15FN2O4

Molecular Weight: 246.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NCC=CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F

Standard InChI:  InChI=1S/C10H15FN2O4/c11-7-8(15)6(5-14)17-9(7)13-4-2-1-3-12-10(13)16/h1-2,6-9,14-15H,3-5H2,(H,12,16)/t6-,7+,8-,9-/m1/s1

Standard InChI Key:  FHJRJJBDJACZGH-BZNPZCIMSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  1  0  0  0  0  0999 V2000
    5.9906   -4.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -2.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    1.5195    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6092    0.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.5574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -2.6386    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  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3658873

   3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-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: 246.24

Molecular Weight (Monoisotopic): 246.1016

AlogP: -1.02

#Rotatable Bonds: 2

Polar Surface Area: 82.03

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.65

CX Basic pKa: ┄

CX LogP: -1.23

CX LogD: -1.23

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.54

Np Likeness Score: 1.26

References

1.  (2015)  Compositions and methods for treating cancer, 

Source

Source(1):

• BindingDB Database