1-(1-(4-Chloro-3-(trifluoromethyl)benzoyl)piperidin-4-yl)-1H-indol-5-yl Isoquinoline-5-sulfonate

ID: ALA4537806

PubChem CID: 142737933

Max Phase: Preclinical

Molecular Formula: C30H23ClF3N3O4S

Molecular Weight: 614.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC(n2ccc3cc(OS(=O)(=O)c4cccc5cnccc45)ccc32)CC1

Standard InChI:  InChI=1S/C30H23ClF3N3O4S/c31-26-6-4-20(17-25(26)30(32,33)34)29(38)36-13-10-22(11-14-36)37-15-9-19-16-23(5-7-27(19)37)41-42(39,40)28-3-1-2-21-18-35-12-8-24(21)28/h1-9,12,15-18,22H,10-11,13-14H2

Standard InChI Key:  NMLSIYIDVYHJMB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 42 47  0  0  0  0  0  0  0  0999 V2000
    8.0505  -11.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579  -11.1961    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710  -11.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1157   -4.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3072   -4.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0477   -5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5967   -6.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4052   -6.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6647   -5.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4732   -5.1047    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2392   -5.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6942   -5.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9839   -6.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1712   -6.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159   -7.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4607   -8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2693   -7.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287   -7.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013   -8.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6817   -9.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1926  -10.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4094   -9.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4174   -9.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7043   -8.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9874   -9.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836   -9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6967  -10.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667  -10.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517  -11.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320  -11.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229  -11.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336  -12.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512  -12.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624  -12.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822  -12.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906  -13.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816  -14.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8655  -13.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3755   -3.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6114   -3.1663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1782   -3.5710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151   -3.1509    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  4  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 26 28  1  0
 28  2  1  0
  2 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 33 38  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
  4 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537806

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 614.05

Molecular Weight (Monoisotopic): 613.1050

AlogP: 7.11

#Rotatable Bonds: 5

Polar Surface Area: 81.50

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.20

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: -1.39

References

1. Park JH, Williams DR, Lee JH, Lee SD, Lee JH, Ko H, Lee GE, Kim S, Lee JM, Abdelrahman A, Müller CE, Jung DW, Kim YC..  (2016)  Potent Suppressive Effects of 1-Piperidinylimidazole Based Novel P2X7 Receptor Antagonists on Cancer Cell Migration and Invasion.,  59  (16): [PMID:27427902] [10.1021/acs.jmedchem.5b01690]

Source

Source(1):

• Scientific Literature