N-(4-Methyl-3-((1-(quinoline-3-carbonyl)piperidin-4-yl)oxy)-phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide

ID: ALA3931380

Chembl Id: CHEMBL3931380

PubChem CID: 134138260

Max Phase: Preclinical

Molecular Formula: C36H38F3N5O3

Molecular Weight: 645.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cnc3ccccc3c2)CC1

Standard InChI:  InChI=1S/C36H38F3N5O3/c1-24-7-10-29(41-34(45)26-8-9-27(31(20-26)36(37,38)39)23-43-17-15-42(2)16-18-43)21-33(24)47-30-11-13-44(14-12-30)35(46)28-19-25-5-3-4-6-32(25)40-22-28/h3-10,19-22,30H,11-18,23H2,1-2H3,(H,41,45)

Standard InChI Key:  SPIRYEARWAKBCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3931380

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 645.73

Molecular Weight (Monoisotopic): 645.2927

AlogP: 6.25

#Rotatable Bonds: 7

Polar Surface Area: 78.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.57

CX LogP: 5.35

CX LogD: 4.96

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.26

Np Likeness Score: -1.54

References

1. Wang Q, Liu F, Wang B, Zou F, Qi Z, Chen C, Yu K, Hu C, Qi S, Wang W, Hu Z, Liu J, Wang W, Wang L, Liang Q, Zhang S, Ren T, Liu Q, Liu J..  (2017)  Discovery of 4-Methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-((1-nicotinoylpiperidin-4-yl)oxy)benzamide (CHMFL-ABL/KIT-155) as a Novel Highly Potent Type II ABL/KIT Dual Kinase Inhibitor with a Distinct Hinge Binding.,  60  (1): [PMID:27966954] [10.1021/acs.jmedchem.6b01290]

Source

Source(1):

• Scientific Literature