N-(4-(6,7-dimethoxyquinolin-4-yloxy)-2-fluorophenyl)-2-methylbenzenesulfonamide

ID: ALA4539431

PubChem CID: 44253624

Max Phase: Preclinical

Molecular Formula: C24H21FN2O5S

Molecular Weight: 468.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4C)c(F)c3)c2cc1OC

Standard InChI:  InChI=1S/C24H21FN2O5S/c1-15-6-4-5-7-24(15)33(28,29)27-19-9-8-16(12-18(19)25)32-21-10-11-26-20-14-23(31-3)22(30-2)13-17(20)21/h4-14,27H,1-3H3

Standard InChI Key:  VBVGXEKUXRVANA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539431

   N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-methylbenzenesulfonamide

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: 468.51

Molecular Weight (Monoisotopic): 468.1155

AlogP: 5.29

#Rotatable Bonds: 7

Polar Surface Area: 86.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.66

CX Basic pKa: 5.89

CX LogP: 4.46

CX LogD: 4.43

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.38

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