SID87692462

ID: ALA1729496

PubChem CID: 44631807

Max Phase: Preclinical

Molecular Formula: C25H26F3N3O5

Molecular Weight: 391.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C(F)(F)F.O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCC(N2CCOCC2)CC1

Standard InChI:  InChI=1S/C23H25N3O3.C2HF3O2/c27-23(26-9-7-17(8-10-26)25-11-14-28-15-12-25)19-16-21(22-6-3-13-29-22)24-20-5-2-1-4-18(19)20;3-2(4,5)1(6)7/h1-6,13,16-17H,7-12,14-15H2;(H,6,7)

Standard InChI Key:  SJVSYEHROMMZLG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.5195    2.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202   -0.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3215   -2.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346    2.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491   -0.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8925   -2.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202    0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636    2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491   -1.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1781   -1.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1781    0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1781    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1781   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636   -2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8925   -2.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070   -1.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070   -3.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3215   -2.0946    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 13  1  0
  1 24  1  0
  2 11  2  0
  3 28  1  0
  3 29  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 26  1  0
  6 27  1  0
  7  8  2  0
  7 11  1  0
  7 12  1  0
  8  9  1  0
  8 14  1  0
  9 15  1  0
 10 12  2  0
 10 13  1  0
 13 21  2  0
 14 19  2  0
 15 20  2  0
 16 22  1  0
 17 23  1  0
 18 22  1  0
 18 23  1  0
 19 20  1  0
 21 25  1  0
 24 25  2  0
 26 28  1  0
 27 29  1  0
 30 35  1  0
 31 35  1  0
 32 35  1  0
 33 36  2  0
 34 36  1  0
 35 36  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: 391.47

Molecular Weight (Monoisotopic): 391.1896

AlogP: 3.43

#Rotatable Bonds: 3

Polar Surface Area: 58.81

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.37

CX LogP: 2.33

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -1.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays