N-(4-(6,7-dimethoxyquinolin-4-yloxy)-2-methoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide

ID: ALA4522053

PubChem CID: 155542818

Max Phase: Preclinical

Molecular Formula: C25H21F3N2O6S

Molecular Weight: 534.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NS(=O)(=O)c1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C25H21F3N2O6S/c1-33-21-12-15(36-20-10-11-29-19-14-23(35-3)22(34-2)13-16(19)20)8-9-18(21)30-37(31,32)24-7-5-4-6-17(24)25(26,27)28/h4-14,30H,1-3H3

Standard InChI Key:  OZHCTYNTPOQQKU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4522053

   ---

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: 534.51

Molecular Weight (Monoisotopic): 534.1072

AlogP: 5.87

#Rotatable Bonds: 8

Polar Surface Area: 95.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.70

CX Basic pKa: 5.82

CX LogP: 4.21

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.17

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