2,5-difluoro-N-{3-fluoro-4-[6-methoxy-7-(3-morpholin-4-yl-propoxy)-quinolin-4-yloxy]-phenyl}-benzenesulfonamide

ID: ALA4521196

PubChem CID: 58229387

Max Phase: Preclinical

Molecular Formula: C29H28F3N3O6S

Molecular Weight: 603.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCOCC1

Standard InChI:  InChI=1S/C29H28F3N3O6S/c1-38-27-17-21-24(18-28(27)40-12-2-9-35-10-13-39-14-11-35)33-8-7-25(21)41-26-6-4-20(16-23(26)32)34-42(36,37)29-15-19(30)3-5-22(29)31/h3-8,15-18,34H,2,9-14H2,1H3

Standard InChI Key:  UDOVMPNKTGYWHU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4521196

   2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]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: 603.62

Molecular Weight (Monoisotopic): 603.1651

AlogP: 5.35

#Rotatable Bonds: 11

Polar Surface Area: 99.22

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.41

CX Basic pKa: 7.03

CX LogP: 3.39

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -1.68

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