2,5-dichloro-N-(4-(6,7-dimethoxyquinolin-4-yloxy)-2-fluorophenyl)benzenesulfonamide

ID: ALA4513518

PubChem CID: 58229307

Max Phase: Preclinical

Molecular Formula: C23H17Cl2FN2O5S

Molecular Weight: 523.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)c(F)c3)c2cc1OC

Standard InChI:  InChI=1S/C23H17Cl2FN2O5S/c1-31-21-11-15-19(12-22(21)32-2)27-8-7-20(15)33-14-4-6-18(17(26)10-14)28-34(29,30)23-9-13(24)3-5-16(23)25/h3-12,28H,1-2H3

Standard InChI Key:  MOJCIWPLMWZVOV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513518

   2,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 523.37

Molecular Weight (Monoisotopic): 522.0219

AlogP: 6.29

#Rotatable Bonds: 7

Polar Surface Area: 86.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.99

CX Basic pKa: 5.89

CX LogP: 5.15

CX LogD: 5.05

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.53

References

1. Szabadkai I, Torka R, Garamvölgyi R, Baska F, Gyulavári P, Boros S, Illyés E, Choidas A, Ullrich A, Őrfi L..  (2018)  Discovery of N-[4-(Quinolin-4-yloxy)phenyl]benzenesulfonamides as Novel AXL Kinase Inhibitors.,  61  (14): [PMID:29928803] [10.1021/acs.jmedchem.8b00672]

Source

Source(1):

• Scientific Literature