| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4168421
Max Phase: Preclinical
Molecular Formula: C22H18F4N2O4S
Molecular Weight: 482.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)NCCc3cccc(F)c3)c2)cn1
Standard InChI: InChI=1S/C22H18F4N2O4S/c1-32-21(29)20-6-5-15(13-27-20)16-10-17(22(24,25)26)12-19(11-16)33(30,31)28-8-7-14-3-2-4-18(23)9-14/h2-6,9-13,28H,7-8H2,1H3
Standard InChI Key: IOKVGQCGSYTHGZ-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: 482.46 | Molecular Weight (Monoisotopic): 482.0923 | AlogP: 4.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: 1.74 | CX LogP: 4.46 | CX LogD: 4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -1.58 |
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):