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

ID: ALA4583975

Chembl Id: CHEMBL4583975

PubChem CID: 155566109

Max Phase: Preclinical

Molecular Formula: C26H21ClF3N3O3

Molecular Weight: 515.92

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(Nc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC

Standard InChI:  InChI=1S/C26H21ClF3N3O3/c1-35-23-13-18-21(9-10-31-22(18)14-24(23)36-2)32-16-4-6-17(7-5-16)33-25(34)12-15-3-8-20(27)19(11-15)26(28,29)30/h3-11,13-14H,12H2,1-2H3,(H,31,32)(H,33,34)

Standard InChI Key:  LAFRHFCZMASKJC-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4583975

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Associated Targets(Human)

KIT Tclin Stem cell growth factor receptor (10667 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

BaF3 (4657 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Kit Mast/stem cell growth factor receptor Kit (47 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 515.92Molecular Weight (Monoisotopic): 515.1224AlogP: 6.85#Rotatable Bonds: 7
Polar Surface Area: 72.48Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 7.88CX LogP: 5.81CX LogD: 5.26
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.28Np Likeness Score: -1.25

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