| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4162138
Max Phase: Preclinical
Molecular Formula: C20H18F4N2O3S
Molecular Weight: 442.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1noc(C)c1-c1cc(C(F)(F)F)cc(S(=O)(=O)NCCc2cccc(F)c2)c1
Standard InChI: InChI=1S/C20H18F4N2O3S/c1-12-19(13(2)29-26-12)15-9-16(20(22,23)24)11-18(10-15)30(27,28)25-7-6-14-4-3-5-17(21)8-14/h3-5,8-11,25H,6-7H2,1-2H3
Standard InChI Key: WRORAKALEPTACE-UHFFFAOYSA-N
Associated Targets(Human)
Receptor protein-tyrosine kinase erbB-4 2748 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: 442.43 | Molecular Weight (Monoisotopic): 442.0974 | AlogP: 4.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.85 | CX Basic pKa: 1.41 | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -1.87 |
References
| 1. Giordano A, Forte G, Massimo L, Riccio R, Bifulco G, Di Micco S.. (2018) Discovery of new erbB4 inhibitors: Repositioning an orphan chemical library by inverse virtual screening., 152 [PMID:29730188] [10.1016/j.ejmech.2018.04.018] |
Source
Source(1):