| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3746587
Max Phase: Preclinical
Molecular Formula: C22H18N2O3
Molecular Weight: 358.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc2c(cc1C(=O)O)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Standard InChI: InChI=1S/C22H18N2O3/c1-4-12-8-15-16(9-14(12)21(26)27)22(2,3)20-18(19(15)25)13-6-5-11(10-23)7-17(13)24-20/h5-9,24H,4H2,1-3H3,(H,26,27)
Standard InChI Key: SOEWEPBLLPZLKU-UHFFFAOYSA-N
Associated Targets(Human)
EML4-ALK 350 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 358.40 | Molecular Weight (Monoisotopic): 358.1317 | AlogP: 4.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 93.95 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.57 | CX Basic pKa: | CX LogP: 4.63 | CX LogD: 1.27 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: 0.38 |
References
| 1. Hatcher JM, Bahcall M, Choi HG, Gao Y, Sim T, George R, Jänne PA, Gray NS.. (2015) Discovery of Inhibitors That Overcome the G1202R Anaplastic Lymphoma Kinase Resistance Mutation., 58 (23): [PMID:26568289] [10.1021/acs.jmedchem.5b01136] |
Source
Source(1):