N-(2-(2-Methyl-5-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamido)phenoxy)ethyl)nicotinamide

ID: ALA3974870

Chembl Id: CHEMBL3974870

PubChem CID: 134154451

Max Phase: Preclinical

Molecular Formula: C29H32F3N5O3

Molecular Weight: 555.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OCCNC(=O)c1cccnc1

Standard InChI:  InChI=1S/C29H32F3N5O3/c1-20-5-8-24(17-26(20)40-15-10-34-27(38)22-4-3-9-33-18-22)35-28(39)21-6-7-23(25(16-21)29(30,31)32)19-37-13-11-36(2)12-14-37/h3-9,16-18H,10-15,19H2,1-2H3,(H,34,38)(H,35,39)

Standard InChI Key:  WSPONIMLMLIHFV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3974870

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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: 555.60

Molecular Weight (Monoisotopic): 555.2457

AlogP: 4.22

#Rotatable Bonds: 9

Polar Surface Area: 86.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.79

CX Basic pKa: 7.57

CX LogP: 3.75

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.38

Np Likeness Score: -1.74

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