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

ID: ALA4537492

PubChem CID: 67071363

Max Phase: Preclinical

Molecular Formula: C32H33F4N3O5S

Molecular Weight: 647.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCCC1C

Standard InChI:  InChI=1S/C32H33F4N3O5S/c1-21-8-5-6-15-39(21)16-7-17-43-30-20-26-23(19-29(30)42-2)27(13-14-37-26)44-28-12-11-22(18-25(28)33)38-45(40,41)31-10-4-3-9-24(31)32(34,35)36/h3-4,9-14,18-21,38H,5-8,15-17H2,1-2H3

Standard InChI Key:  KPDCSCSFKMZWJY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537492

   N-[3-fluoro-4-[6-methoxy-7-[3-(2-methylpiperidin-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: 647.69

Molecular Weight (Monoisotopic): 647.2077

AlogP: 7.64

#Rotatable Bonds: 11

Polar Surface Area: 89.99

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.15

CX Basic pKa: 9.32

CX LogP: 4.85

CX LogD: 4.70

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: -1.46

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