Potassium 4-(Biphenyl-4-ylsulfonamido)phenolate

ID: ALA3360267

PubChem CID: 118724178

Max Phase: Preclinical

Molecular Formula: C18H14KNO3S

Molecular Weight: 325.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccc([O-])cc1)c1ccc(-c2ccccc2)cc1.[K+]

Standard InChI:  InChI=1S/C18H15NO3S.K/c20-17-10-8-16(9-11-17)19-23(21,22)18-12-6-15(7-13-18)14-4-2-1-3-5-14;/h1-13,19-20H;/q;+1/p-1

Standard InChI Key:  HKLWSXOMLXBWDQ-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   13.2732   -7.7014    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
    9.0221   -7.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4348   -8.2627    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433   -7.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7291   -8.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1445   -8.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8522   -8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192   -8.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139   -8.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181   -9.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0333   -9.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7357   -9.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5586   -8.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2658   -8.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2663   -7.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5536   -7.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8493   -7.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -9.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056   -9.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012   -9.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064  -10.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219  -11.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234  -10.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9734   -7.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  4  3  2  0
  5  3  1  0
  3  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  5  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 24  1  0
M  CHG  2   1   1  24  -1
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: 325.39

Molecular Weight (Monoisotopic): 325.0773

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 66.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.07

CX Basic pKa: ┄

CX LogP: 3.80

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -0.93

References

1. Jung HJ, Cho M, Kim Y, Han G, Kwon HJ..  (2014)  Development of a novel class of mitochondrial ubiquinol-cytochrome c reductase binding protein (UQCRB) modulators as promising antiangiogenic leads.,  57  (19): [PMID:25244355] [10.1021/jm500863j]

Source

Source(1):

• Scientific Literature