N-(3-((5-Methoxyquinolin-2-yl)amino)phenyl)-4-morpholino-3-(trifluoromethyl)benzamide

ID: ALA4743339

PubChem CID: 156597426

Max Phase: Preclinical

Molecular Formula: C28H25F3N4O3

Molecular Weight: 522.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2nc(Nc3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)ccc12

Standard InChI:  InChI=1S/C28H25F3N4O3/c1-37-25-7-3-6-23-21(25)9-11-26(34-23)32-19-4-2-5-20(17-19)33-27(36)18-8-10-24(22(16-18)28(29,30)31)35-12-14-38-15-13-35/h2-11,16-17H,12-15H2,1H3,(H,32,34)(H,33,36)

Standard InChI Key:  UJDNEVXCAKHSDH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4743339

   ---

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: 522.53

Molecular Weight (Monoisotopic): 522.1879

AlogP: 6.09

#Rotatable Bonds: 6

Polar Surface Area: 75.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.70

CX LogP: 5.87

CX LogD: 5.86

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.32

Np Likeness Score: -1.57

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