2,5-difluoro-N-(3-fluoro-4-(6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinolin-4-yloxy)phenyl)benzenesulfonamide

ID: ALA4443828

Chembl Id: CHEMBL4443828

PubChem CID: 52914084

Max Phase: Preclinical

Molecular Formula: C30H31F3N4O5S

Molecular Weight: 616.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1

Standard InChI:  InChI=1S/C30H31F3N4O5S/c1-36-11-13-37(14-12-36)10-3-15-41-29-19-25-22(18-28(29)40-2)26(8-9-34-25)42-27-7-5-21(17-24(27)33)35-43(38,39)30-16-20(31)4-6-23(30)32/h4-9,16-19,35H,3,10-15H2,1-2H3

Standard InChI Key:  SLEWGGZPOQNVSU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4443828

   2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]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: 616.66

Molecular Weight (Monoisotopic): 616.1967

AlogP: 5.27

#Rotatable Bonds: 11

Polar Surface Area: 93.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.56

CX Basic pKa: 8.04

CX LogP: 2.91

CX LogD: 3.01

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.23

Np Likeness Score: -1.59

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]

2. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M..  (2021)  Recent contributions of quinolines to antimalarial and anticancer drug discovery research.,  226  [PMID:34655985] [10.1016/j.ejmech.2021.113865]

Source

Source(1):

• Scientific Literature