N-(3-((1-(2-Fluoronicotinoyl)piperidin-4-yl)oxy)-4-methylphenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide

ID: ALA3912414

Chembl Id: CHEMBL3912414

PubChem CID: 134133028

Max Phase: Preclinical

Molecular Formula: C32H35F4N5O3

Molecular Weight: 613.66

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)c2cccnc2F)CC1

Standard InChI:  InChI=1S/C32H35F4N5O3/c1-21-5-8-24(19-28(21)44-25-9-12-41(13-10-25)31(43)26-4-3-11-37-29(26)33)38-30(42)22-6-7-23(27(18-22)32(34,35)36)20-40-16-14-39(2)15-17-40/h3-8,11,18-19,25H,9-10,12-17,20H2,1-2H3,(H,38,42)

Standard InChI Key:  VERDEPKKFIGXFD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3912414

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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: 613.66

Molecular Weight (Monoisotopic): 613.2676

AlogP: 5.23

#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: 4.51

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.29

Np Likeness Score: -1.55

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