SID97362175

ID: ALA1903670

PubChem CID: 46259344

Max Phase: Preclinical

Molecular Formula: C17H19F3N2O2

Molecular Weight: 226.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CCC[C@@H]2C)nc2ccccc12.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C15H18N2.C2HF3O2/c1-11-10-15(17-9-5-6-12(17)2)16-14-8-4-3-7-13(11)14;3-2(4,5)1(6)7/h3-4,7-8,10,12H,5-6,9H2,1-2H3;(H,6,7)/t12-;/m0./s1

Standard InChI Key:  GPMDVHLHGNNJPJ-YDALLXLXSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7236    0.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525    0.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814    0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304    1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525   -1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -0.5476    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  3  1  0
  1  8  1  0
  1  9  1  0
  2  3  1  0
  2  5  2  0
  3  7  2  0
  4  5  1  0
  4  6  2  0
  4 10  1  0
  5 11  1  0
  6  7  1  0
  6 16  1  0
  8 12  1  0
  8 17  1  1
  9 13  1  0
 10 14  2  0
 11 15  2  0
 12 13  1  0
 14 15  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: 3.53

#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: 6.58

CX LogP: 4.17

CX LogD: 4.11

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: -1.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays