SID144098274

ID: ALA2354573

PubChem CID: 60159929

Max Phase: Preclinical

Molecular Formula: C16H20F2N2O3

Molecular Weight: 326.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CNCc1c(F)cccc1F)N1CCC2(CC1)OCCO2

Standard InChI:  InChI=1S/C16H20F2N2O3/c17-13-2-1-3-14(18)12(13)10-19-11-15(21)20-6-4-16(5-7-20)22-8-9-23-16/h1-3,19H,4-11H2

Standard InChI Key:  ADTNFLMDPQOMNH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -4.0716   10.3631    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    9.9517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -0.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    5.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    3.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    7.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    2.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    3.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    5.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351   -1.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   10.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   10.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   10.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    6.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846    8.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   12.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   12.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   12.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  2 18  1  0
  3  8  1  0
  3 14  1  0
  4  8  1  0
  4 15  1  0
  5 13  2  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7 19  1  0
  7 20  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 13 19  1  0
 14 15  1  0
 16 17  2  0
 16 18  1  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 21 23  2  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2354573

   2-{[(2,6-Difluorophenyl)methyl]amino}-1-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}ethan-1-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: 326.34

Molecular Weight (Monoisotopic): 326.1442

AlogP: 1.42

#Rotatable Bonds: 4

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.70

CX LogP: 1.60

CX LogD: 1.52

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays