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

ID: ALA4520339

PubChem CID: 67071545

Max Phase: Preclinical

Molecular Formula: C31H32F4N4O5S

Molecular Weight: 648.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)c2cc1OCCCN1CCN(C)CC1

Standard InChI:  InChI=1S/C31H32F4N4O5S/c1-38-13-15-39(16-14-38)12-5-17-43-29-19-22-25(20-28(29)42-2)36-11-10-26(22)44-27-9-8-21(18-24(27)32)37-45(40,41)30-7-4-3-6-23(30)31(33,34)35/h3-4,6-11,18-20,37H,5,12-17H2,1-2H3

Standard InChI Key:  ZAHHSSLXUFWNMW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4520339

   N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethyl)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: 648.68

Molecular Weight (Monoisotopic): 648.2030

AlogP: 6.01

#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: 7.10

CX Basic pKa: 8.09

CX LogP: 3.85

CX LogD: 3.76

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -1.51

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