ID: ALA1951050
Chembl Id: CHEMBL1951050
Cas Number: 116287-14-0
PubChem CID: 198707
Max Phase: Phase
Molecular Formula: C15H18F3NO
Molecular Weight: 285.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C15H18F3NO/c1-11(10-19-8-2-3-9-19)14(20)12-4-6-13(7-5-12)15(16,17)18/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1
Standard InChI Key: RYZCWZZJFAKYHX-LLVKDONJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 285.31 | Molecular Weight (Monoisotopic): 285.1340 | AlogP: 3.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 20.31 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.77 | CX LogP: 3.49 | CX LogD: 2.11 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.97 |
| 1. Weïwer M, Bittker JA, Lewis TA, Shimada K, Yang WS, MacPherson L, Dandapani S, Palmer M, Stockwell BR, Schreiber SL, Munoz B.. (2012) Development of small-molecule probes that selectively kill cells induced to express mutant RAS., 22 (4): [PMID:22297109] [10.1016/j.bmcl.2011.09.047] |
| 2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 3. Wang Y, Kaiser CE, Frett B, Li HY.. (2013) Targeting mutant KRAS for anticancer therapeutics: a review of novel small molecule modulators., 56 (13): [PMID:23566315] [10.1021/jm3017706] |
| 4. PubChem BioAssay data set, |
| 5. Yin L, Liu P, Jin Y, Ning Z, Yang Y, Gao H.. (2022) Ferroptosis-related small-molecule compounds in cancer therapy: Strategies and applications., 244 [PMID:36332549] [10.1016/j.ejmech.2022.114861] |
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