2-(4-Chloro-3-(trifluoromethyl)phenyl)-N-(4-((6,7-dimethoxyquinolin-4-yl)thio)phenyl)acetamide

ID: ALA4562209

Chembl Id: CHEMBL4562209

PubChem CID: 155559126

Max Phase: Preclinical

Molecular Formula: C26H20ClF3N2O3S

Molecular Weight: 532.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(Sc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC

Standard InChI:  InChI=1S/C26H20ClF3N2O3S/c1-34-22-13-18-21(14-23(22)35-2)31-10-9-24(18)36-17-6-4-16(5-7-17)32-25(33)12-15-3-8-20(27)19(11-15)26(28,29)30/h3-11,13-14H,12H2,1-2H3,(H,32,33)

Standard InChI Key:  LBEXZCNMQAXMFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4562209

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 532.97

Molecular Weight (Monoisotopic): 532.0835

AlogP: 7.26

#Rotatable Bonds: 7

Polar Surface Area: 60.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.87

CX Basic pKa: 4.76

CX LogP: 6.56

CX LogD: 6.56

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -1.40

References

1. Wu Y, Wang B, Wang J, Qi S, Zou F, Qi Z, Liu F, Liu Q, Chen C, Hu C, Hu Z, Wang A, Wang L, Wang W, Ren T, Cai Y, Bai M, Liu Q, Liu J..  (2019)  Discovery of 2-(4-Chloro-3-(trifluoromethyl)phenyl)-N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)acetamide (CHMFL-KIT-64) as a Novel Orally Available Potent Inhibitor against Broad-Spectrum Mutants of c-KIT Kinase for Gastrointestinal Stromal Tumors.,  62  (13): [PMID:31250638] [10.1021/acs.jmedchem.9b00280]

Source

Source(1):

• Scientific Literature