N-(4-(6,7-dimethoxy-2-methylquinolin-3-yloxy)phenyl)-3,5-bis(trifluoromethyl)benzamide

ID: ALA4792731

PubChem CID: 155812925

Max Phase: Preclinical

Molecular Formula: C27H20F6N2O4

Molecular Weight: 550.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2cc(Oc3ccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c(C)nc2cc1OC

Standard InChI:  InChI=1S/C27H20F6N2O4/c1-14-22(10-15-11-23(37-2)24(38-3)13-21(15)34-14)39-20-6-4-19(5-7-20)35-25(36)16-8-17(26(28,29)30)12-18(9-16)27(31,32)33/h4-13H,1-3H3,(H,35,36)

Standard InChI Key:  JHLFWBZMEWIVII-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 28 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4792731

   ---

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: 550.46

Molecular Weight (Monoisotopic): 550.1327

AlogP: 7.64

#Rotatable Bonds: 6

Polar Surface Area: 69.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.19

CX LogP: 6.29

CX LogD: 6.29

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -1.00

References

1. El-Damasy AK,Haque MM,Park JW,Shin SC,Lee JS,EunKyeong Kim E,Keum G.  (2020)  2-Anilinoquinoline based arylamides as broad spectrum anticancer agents with B-RAF/C-RAF kinase inhibitory effects: Design, synthesis, in vitro cell-based and oncogenic kinase assessments.,  208  [PMID:32942186] [10.1016/j.ejmech.2020.112756]

Source

Source(1):

• Scientific Literature