Ethyl 8-fluoro-3-iodoquinoline-5-sulfonate

ID: ALA5207325

PubChem CID: 168296809

Max Phase: Preclinical

Molecular Formula: C11H9FINO3S

Molecular Weight: 381.17

Names and Identifiers

Canonical SMILES:  CCOS(=O)(=O)c1ccc(F)c2ncc(I)cc12

Standard InChI:  InChI=1S/C11H9FINO3S/c1-2-17-18(15,16)10-4-3-9(12)11-8(10)5-7(13)6-14-11/h3-6H,2H2,1H3

Standard InChI Key:  KLDJDGJMPFPKHN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.0294    2.0476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    1.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -0.4241    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -1.2508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -1.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -2.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -1.6634    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
M  END

Alternative Forms

1. Parent:

   

   ALA5207325

   ---

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: 381.17

Molecular Weight (Monoisotopic): 380.9332

AlogP: 2.70

#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: 3.12

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.61

Np Likeness Score: -1.53

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