N-(4-Methyl-3-((1-nicotinoylazetidin-3-yl)methoxy)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide

ID: ALA3948993

Chembl Id: CHEMBL3948993

PubChem CID: 134147296

Max Phase: Preclinical

Molecular Formula: C31H34F3N5O3

Molecular Weight: 581.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OCC1CN(C(=O)c2cccnc2)C1

Standard InChI:  InChI=1S/C31H34F3N5O3/c1-21-5-8-26(15-28(21)42-20-22-17-39(18-22)30(41)24-4-3-9-35-16-24)36-29(40)23-6-7-25(27(14-23)31(32,33)34)19-38-12-10-37(2)11-13-38/h3-9,14-16,22H,10-13,17-20H2,1-2H3,(H,36,40)

Standard InChI Key:  FEAKFWGIUURCKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3948993

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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: 581.64

Molecular Weight (Monoisotopic): 581.2614

AlogP: 4.56

#Rotatable Bonds: 8

Polar Surface Area: 78.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.57

CX LogP: 3.85

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.42

Np Likeness Score: -1.71

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