SID143472125

ID: ALA3183312

PubChem CID: 60138114

Max Phase: Preclinical

Molecular Formula: C28H34F3N3O4

Molecular Weight: 419.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OCCn2c(CCNC(=O)C3CCCCCC3)nc3ccccc32)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C26H33N3O2.C2HF3O2/c1-20-12-14-22(15-13-20)31-19-18-29-24-11-7-6-10-23(24)28-25(29)16-17-27-26(30)21-8-4-2-3-5-9-21;3-2(4,5)1(6)7/h6-7,10-15,21H,2-5,8-9,16-19H2,1H3,(H,27,30);(H,6,7)

Standard InChI Key:  YWMTVSRMWQCHCK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.1277   -4.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    3.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    1.3677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5559    2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717   -6.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5928   -3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365   -5.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -6.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623   -3.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2078    4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2388    1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    4.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7049    1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8669    1.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -5.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0063   -0.7629    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0060   -1.9627    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9668   -2.5626    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6274   -1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6668    0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9668   -1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6668   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  1 17  1  0
  2 18  2  0
  3  6  1  0
  3  8  1  0
  3 11  1  0
  4  7  1  0
  4  8  2  0
  5 16  1  0
  5 18  1  0
  6  7  1  0
  6  9  2  0
  7 10  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 14  2  0
 17 20  2  0
 17 21  1  0
 18 19  1  0
 19 25  1  0
 19 26  1  0
 20 23  1  0
 21 24  2  0
 22 23  2  0
 22 24  1  0
 22 31  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 30  1  0
 32 37  1  0
 33 37  1  0
 34 37  1  0
 35 38  2  0
 36 38  1  0
 37 38  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: 419.57

Molecular Weight (Monoisotopic): 419.2573

AlogP: 5.05

#Rotatable Bonds: 8

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.90

CX LogP: 5.45

CX LogD: 5.45

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -1.71

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays