Isopropyl 8-fluoro-3-iodoquinoline-5-sulfonate

ID: ALA5194069

PubChem CID: 168287061

Max Phase: Preclinical

Molecular Formula: C12H11FINO3S

Molecular Weight: 395.19

Names and Identifiers

Canonical SMILES:  CC(C)OS(=O)(=O)c1ccc(F)c2ncc(I)cc12

Standard InChI:  InChI=1S/C12H11FINO3S/c1-7(2)18-19(16,17)11-4-3-10(13)12-9(11)5-8(14)6-15-12/h3-7H,1-2H3

Standard InChI Key:  RXNVATVNLFCWPV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.0293    2.4741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    1.6481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    0.0023    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -0.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -1.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -1.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -1.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  2  1  0
  6  7  2  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
  6 11  1  0
 11 10  2  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5194069

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 395.19

Molecular Weight (Monoisotopic): 394.9488

AlogP: 3.09

#Rotatable Bonds: 3

Polar Surface Area: 56.26

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.59

Np Likeness Score: -1.50

References

1. Palei S, Weisner J, Vogt M, Gontla R, Buchmuller B, Ehrt C, Grabe T, Kleinbölting S, Müller M, Clever GH, Rauh D, Summerer D..  (2022)  A high-throughput effector screen identifies a novel small molecule scaffold for inhibition of ten-eleven translocation dioxygenase 2.,  13  (12.0): [PMID:36545435] [10.1039/d2md00186a]

Source

Source(1):

• Scientific Literature