tert-butyl 3-(4-(4-(2,5-difluorophenylsulfonamido)-2-fluorophenoxy)-6-methoxyquinolin-7-yloxy)propylcarbamate

ID: ALA4475420

PubChem CID: 67074801

Max Phase: Preclinical

Molecular Formula: C30H30F3N3O7S

Molecular Weight: 633.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCNC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C30H30F3N3O7S/c1-30(2,3)43-29(37)35-11-5-13-41-27-17-23-20(16-26(27)40-4)24(10-12-34-23)42-25-9-7-19(15-22(25)33)36-44(38,39)28-14-18(31)6-8-21(28)32/h6-10,12,14-17,36H,5,11,13H2,1-4H3,(H,35,37)

Standard InChI Key:  QXULVPRJAQIXKR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475420

   tert-butyl N-[3-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate

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: 633.65

Molecular Weight (Monoisotopic): 633.1757

AlogP: 6.55

#Rotatable Bonds: 11

Polar Surface Area: 125.08

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.58

CX Basic pKa: 5.73

CX LogP: 4.68

CX LogD: 4.31

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -1.42

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