| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4550741
Max Phase: Preclinical
Molecular Formula: C27H22ClF3N2O4
Molecular Weight: 530.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)c(C)c3)c2cc1OC
Standard InChI: InChI=1S/C27H22ClF3N2O4/c1-15-10-17(37-23-8-9-32-22-14-25(36-3)24(35-2)13-18(22)23)5-7-21(15)33-26(34)12-16-4-6-20(28)19(11-16)27(29,30)31/h4-11,13-14H,12H2,1-3H3,(H,33,34)
Standard InChI Key: CMDDEOIHRBDBJT-UHFFFAOYSA-N
Associated Targets(Human)
KIT Tclin Stem cell growth factor receptor (10667 Activities)
Associated Targets(non-human)
BaF3 (4657 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Kit Mast/stem cell growth factor receptor Kit (47 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 530.93 | Molecular Weight (Monoisotopic): 530.1220 | AlogP: 7.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.90 | CX LogP: 6.38 | CX LogD: 6.37 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np 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
Source(1):