8-fluoro-3-iodo-N-phenethylquinoline-5-sulfonamide

ID: ALA5203367

PubChem CID: 168293310

Max Phase: Preclinical

Molecular Formula: C17H14FIN2O2S

Molecular Weight: 456.28

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCc1ccccc1)c1ccc(F)c2ncc(I)cc12

Standard InChI:  InChI=1S/C17H14FIN2O2S/c18-15-6-7-16(14-10-13(19)11-20-17(14)15)24(22,23)21-9-8-12-4-2-1-3-5-12/h1-7,10-11,21H,8-9H2

Standard InChI Key:  RSSVYLLEWIOTAJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.3948    2.8845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    2.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    1.2387    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8258    0.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3130   -0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1157   -2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -3.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -3.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 13  1  0
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 19 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5203367

   ---

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: 456.28

Molecular Weight (Monoisotopic): 455.9805

AlogP: 3.50

#Rotatable Bonds: 5

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.47

CX Basic pKa: ┄

CX LogP: 4.05

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -1.80

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