SID99344394

ID: ALA1905618

PubChem CID: 46891896

Max Phase: Preclinical

Molecular Formula: C17H19F3N2O2

Molecular Weight: 226.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(N3CCCC3)cc(C)c2c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C15H18N2.C2HF3O2/c1-11-5-6-14-13(9-11)12(2)10-15(16-14)17-7-3-4-8-17;3-2(4,5)1(6)7/h5-6,9-10H,3-4,7-8H2,1-2H3;(H,6,7)

Standard InChI Key:  VIZMSZAJWUXUMX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.1525    0.6247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236    0.6247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670    0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959    0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304    1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0104   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  1  5  1  0
  2  5  1  0
  2 12  1  0
  2 13  1  0
  3  4  1  0
  3  6  2  0
  3  8  1  0
  4  9  1  0
  5  7  2  0
  6  7  1  0
  6 14  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
 10 17  1  0
 12 15  1  0
 13 16  1  0
 15 16  1  0
 18 23  1  0
 19 23  1  0
 20 23  1  0
 21 24  2  0
 22 24  1  0
 23 24  1  0
M  END

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: 226.32

Molecular Weight (Monoisotopic): 226.1470

AlogP: 3.45

#Rotatable Bonds: 1

Polar Surface Area: 16.13

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.73

CX LogP: 4.27

CX LogD: 4.18

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: -1.66

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays