SID124754947

ID: ALA2132800

PubChem CID: 53300838

Max Phase: Preclinical

Molecular Formula: C26H31F3N2O4

Molecular Weight: 378.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCc1c(-c2cccc(OC)c2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C24H30N2O2.C2HF3O2/c1-4-5-6-13-22-24(20-11-9-12-21(17-20)27-2)25-18-26(22)16-15-19-10-7-8-14-23(19)28-3;3-2(4,5)1(6)7/h7-12,14,17-18H,4-6,13,15-16H2,1-3H3;(H,6,7)

Standard InChI Key:  PEMVQJVPEOQIFF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 35 36  0  0  0  0  0  0  0  0999 V2000
   12.1177   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554   -1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0479   -1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8327   -3.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563   -0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3320   -3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2556   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220    3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470   -5.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    5.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8783   -0.2942    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8786    0.9056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177    1.5055    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2571    0.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2177   -1.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177    0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2177   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 25  1  0
  2 18  1  0
  2 27  1  0
  3  6  1  0
  3  8  1  0
  3 10  1  0
  4  5  1  0
  4  8  2  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  7 11  1  0
  7 12  2  0
  9 19  1  0
 10 14  1  0
 11 13  2  0
 12 16  1  0
 13 17  1  0
 14 15  1  0
 15 18  1  0
 15 20  2  0
 16 17  2  0
 18 21  2  0
 19 23  1  0
 20 22  1  0
 21 24  1  0
 22 24  2  0
 23 26  1  0
 26 28  1  0
 29 34  1  0
 30 34  1  0
 31 34  1  0
 32 35  2  0
 33 35  1  0
 34 35  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: 378.52

Molecular Weight (Monoisotopic): 378.2307

AlogP: 5.54

#Rotatable Bonds: 10

Polar Surface Area: 36.28

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.95

CX LogP: 5.87

CX LogD: 5.85

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -0.72

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays