| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278319
Max Phase: Preclinical
Molecular Formula: C21H16ClF3N4O3
Molecular Weight: 464.83
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cc(Oc2ccc(NC(=O)Cc3ccc(C(F)(F)F)cc3Cl)cc2)ncn1
Standard InChI: InChI=1S/C21H16ClF3N4O3/c1-12(30)28-18-10-20(27-11-26-18)32-16-6-4-15(5-7-16)29-19(31)8-13-2-3-14(9-17(13)22)21(23,24)25/h2-7,9-11H,8H2,1H3,(H,29,31)(H,26,27,28,30)
Standard InChI Key: VVMOHSACOSHEEJ-UHFFFAOYSA-N
Associated Targets(non-human)
BaF3 4657 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 464.83 | Molecular Weight (Monoisotopic): 464.0863 | AlogP: 5.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.84 | CX Basic pKa: 2.50 | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -1.83 |
References
| 1. Liang X, Wang B, Chen C, Wang A, Hu C, Zou F, Yu K, Liu Q, Li F, Hu Z, Lu T, Wang J, Wang L, Weisberg EL, Li L, Xia R, Wang W, Ren T, Ge J, Liu J, Liu Q.. (2019) Discovery of N-(4-(6-Acetamidopyrimidin-4-yloxy)phenyl)-2-(2-(trifluoromethyl)phenyl)acetamide (CHMFL-FLT3-335) as a Potent FMS-like Tyrosine Kinase 3 Internal Tandem Duplication (FLT3-ITD) Mutant Selective Inhibitor for Acute Myeloid Leukemia., 62 (2): [PMID:30565931] [10.1021/acs.jmedchem.8b01594] |
Source
Source(1):