SID97362182

ID: ALA1889563

PubChem CID: 46259356

Max Phase: Preclinical

Molecular Formula: C23H27F6N3O5

Molecular Weight: 311.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CCC(N3CCOCC3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C19H25N3O.2C2HF3O2/c1-15-14-19(20-18-5-3-2-4-17(15)18)22-8-6-16(7-9-22)21-10-12-23-13-11-21;2*3-2(4,5)1(6)7/h2-5,14,16H,6-13H2,1H3;2*(H,6,7)

Standard InChI Key:  VGXCMJTWJLEKSQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.6345   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -3.7125    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
    5.3625    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0
  1 23  1  0
  2  5  1  0
  2 11  1  0
  2 12  1  0
  3  5  1  0
  3  7  2  0
  4 10  1  0
  4 20  1  0
  4 21  1  0
  5  9  2  0
  6  7  1  0
  6  8  2  0
  6 13  1  0
  7 14  1  0
  8  9  1  0
  8 19  1  0
 10 15  1  0
 10 16  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  2  0
 17 18  1  0
 20 22  1  0
 21 23  1  0
 24 29  1  0
 25 29  1  0
 26 29  1  0
 27 30  2  0
 28 30  1  0
 29 30  1  0
 31 36  1  0
 32 36  1  0
 33 36  1  0
 34 37  2  0
 35 37  1  0
 36 37  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: 311.43

Molecular Weight (Monoisotopic): 311.1998

AlogP: 2.84

#Rotatable Bonds: 2

Polar Surface Area: 28.60

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.56

CX LogP: 3.16

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays