N-(4-Methyl-3-((1-(6-methylnicotinoyl)piperidin-4-yl)oxy)-phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)-benzamide

ID: ALA3939150

Chembl Id: CHEMBL3939150

PubChem CID: 132546210

Max Phase: Preclinical

Molecular Formula: C33H38F3N5O3

Molecular Weight: 609.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)N2CCC(Oc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)CC2)cn1

Standard InChI:  InChI=1S/C33H38F3N5O3/c1-22-4-9-27(19-30(22)44-28-10-12-41(13-11-28)32(43)25-6-5-23(2)37-20-25)38-31(42)24-7-8-26(29(18-24)33(34,35)36)21-40-16-14-39(3)15-17-40/h4-9,18-20,28H,10-17,21H2,1-3H3,(H,38,42)

Standard InChI Key:  DQHVUKLVCBJBLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3939150

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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: 609.69

Molecular Weight (Monoisotopic): 609.2927

AlogP: 5.40

#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: 4.11

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.39

Np Likeness Score: -1.61

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