N-(3-((5-Methoxyquinolin-2-yl)amino)phenyl)-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide

ID: ALA4745330

PubChem CID: 156597644

Max Phase: Preclinical

Molecular Formula: C29H28F3N5O2

Molecular Weight: 535.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2nc(Nc3cccc(NC(=O)c4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3)ccc12

Standard InChI:  InChI=1S/C29H28F3N5O2/c1-36-13-15-37(16-14-36)25-11-9-19(17-23(25)29(30,31)32)28(38)34-21-6-3-5-20(18-21)33-27-12-10-22-24(35-27)7-4-8-26(22)39-2/h3-12,17-18H,13-16H2,1-2H3,(H,33,35)(H,34,38)

Standard InChI Key:  XCHCIVYQULUSFP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4745330

   ---

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: 535.57

Molecular Weight (Monoisotopic): 535.2195

AlogP: 6.01

#Rotatable Bonds: 6

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: 7.46

CX LogP: 5.93

CX LogD: 5.60

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.47

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