SID97362165

ID: ALA1900164

PubChem CID: 46259330

Max Phase: Preclinical

Molecular Formula: C18H21F3N2O2

Molecular Weight: 240.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CCC(C)CC2)nc2ccccc12.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C16H20N2.C2HF3O2/c1-12-7-9-18(10-8-12)16-11-13(2)14-5-3-4-6-15(14)17-16;3-2(4,5)1(6)7/h3-6,11-12H,7-10H2,1-2H3;(H,6,7)

Standard InChI Key:  YFBKBOUIRZJVFW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.9902    0.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    0.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9902   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4192   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4192    0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9902   -2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    1.6271    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  1  0
  1  5  2  0
  2  4  1  0
  2 10  1  0
  2 11  1  0
  3  5  1  0
  3  6  2  0
  3  8  1  0
  4  7  2  0
  5  9  1  0
  6  7  1  0
  6 14  1  0
  8 12  2  0
  9 13  2  0
 10 16  1  0
 11 17  1  0
 12 13  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 19 24  1  0
 20 24  1  0
 21 24  1  0
 22 25  2  0
 23 25  1  0
 24 25  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: 240.35

Molecular Weight (Monoisotopic): 240.1626

AlogP: 3.78

#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: 6.61

CX LogP: 4.48

CX LogD: 4.42

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -1.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays