SID99454084

ID: ALA2362966

PubChem CID: 46942478

Max Phase: Preclinical

Molecular Formula: C18H14FNO3S

Molecular Weight: 343.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(O)(c1cccc(F)c1)c1nc(-c2cccc(C(=O)O)c2)cs1

Standard InChI:  InChI=1S/C18H14FNO3S/c1-18(23,13-6-3-7-14(19)9-13)17-20-15(10-24-17)11-4-2-5-12(8-11)16(21)22/h2-10,23H,1H3,(H,21,22)

Standard InChI Key:  VETSTSUPQJKUKO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.2208    0.4015    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861   -0.7425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -1.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    1.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098    1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5175    0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084   -0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 12  1  0
  2 19  1  0
  3  7  1  0
  4 24  2  0
  5 24  1  0
  6  8  2  0
  6 10  1  0
  7  8  1  0
  7  9  1  0
  7 15  1  0
  9 13  1  0
  9 14  2  0
 10 11  1  0
 10 12  2  0
 11 16  1  0
 11 18  2  0
 13 19  2  0
 14 20  1  0
 16 17  2  0
 17 22  1  0
 17 24  1  0
 18 23  1  0
 19 21  1  0
 20 21  2  0
 22 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2362966

   3-[2-[1-(3-Fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzoic acid

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: 343.38

Molecular Weight (Monoisotopic): 343.0678

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 70.42

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.95

CX Basic pKa: 0.65

CX LogP: 4.00

CX LogD: 0.82

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.13

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays