N-(3-((1-(Furan-3-carbonyl)piperidin-4-yl)oxy)-4-methylphenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide

ID: ALA3890456

Chembl Id: CHEMBL3890456

PubChem CID: 134136915

Max Phase: Preclinical

Molecular Formula: C31H35F3N4O4

Molecular Weight: 584.64

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)c2ccoc2)CC1

Standard InChI:  InChI=1S/C31H35F3N4O4/c1-21-3-6-25(18-28(21)42-26-7-10-38(11-8-26)30(40)24-9-16-41-20-24)35-29(39)22-4-5-23(27(17-22)31(32,33)34)19-37-14-12-36(2)13-15-37/h3-6,9,16-18,20,26H,7-8,10-15,19H2,1-2H3,(H,35,39)

Standard InChI Key:  LEFVBXJAQBSJPB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3890456

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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: 584.64

Molecular Weight (Monoisotopic): 584.2610

AlogP: 5.29

#Rotatable Bonds: 7

Polar Surface Area: 78.26

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: 4.34

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.41

Np Likeness Score: -1.34

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