3-(4-Ethylpiperazin-1-yl)-N-(3-((5-methoxyquinolin-2-yl)amino)phenyl)-5-(trifluoromethyl)benzamide

ID: ALA4795732

PubChem CID: 156597866

Max Phase: Preclinical

Molecular Formula: C30H30F3N5O2

Molecular Weight: 549.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(OC)cccc5n4)c3)cc(C(F)(F)F)c2)CC1

Standard InChI:  InChI=1S/C30H30F3N5O2/c1-3-37-12-14-38(15-13-37)24-17-20(16-21(18-24)30(31,32)33)29(39)35-23-7-4-6-22(19-23)34-28-11-10-25-26(36-28)8-5-9-27(25)40-2/h4-11,16-19H,3,12-15H2,1-2H3,(H,34,36)(H,35,39)

Standard InChI Key:  OTASYYGEHSXRJI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4795732

   ---

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: 549.60

Molecular Weight (Monoisotopic): 549.2352

AlogP: 6.40

#Rotatable Bonds: 7

Polar Surface Area: 69.73

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: 7.87

CX LogP: 6.29

CX LogD: 5.69

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -1.68

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