US9040501, 878519

ID: ALA3658872

PubChem CID: 59563057

Max Phase: Preclinical

Molecular Formula: C10H14F2N2O4

Molecular Weight: 264.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NCC=CCN1[C@H]1O[C@H](CO)[C@@H](O)C1(F)F

Standard InChI:  InChI=1S/C10H14F2N2O4/c11-10(12)7(16)6(5-15)18-8(10)14-4-2-1-3-13-9(14)17/h1-2,6-8,15-16H,3-5H2,(H,13,17)/t6-,7-,8+/m1/s1

Standard InChI Key:  SNRKAOGJCXPPSV-PRJMDXOYSA-N

Molfile:  

     RDKit          2D

 18 19  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
    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
    4.2056    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    0.7559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    1.0665    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  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 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:

   

   ALA3658872

   3-[(2S,4R,5R)-3,3-difluoro-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: 264.23

Molecular Weight (Monoisotopic): 264.0922

AlogP: -0.72

#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: 11.51

CX Basic pKa: ┄

CX LogP: -0.79

CX LogD: -0.79

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.57

Np Likeness Score: 1.35

References

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

Source

Source(1):

• BindingDB Database