| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4171519
Max Phase: Preclinical
Molecular Formula: C20H15F5N2O2S
Molecular Weight: 442.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2ccnc(F)c2)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C20H15F5N2O2S/c21-17-3-1-2-13(8-17)4-7-27-30(28,29)18-10-15(9-16(12-18)20(23,24)25)14-5-6-26-19(22)11-14/h1-3,5-6,8-12,27H,4,7H2
Standard InChI Key: GWXMRMPQGREYEX-UHFFFAOYSA-N
Associated Targets(Human)
Receptor protein-tyrosine kinase erbB-4 2748 Activities
Ephrin type-A receptor 3 1582 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 442.41 | Molecular Weight (Monoisotopic): 442.0774 | AlogP: 4.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.90 | CX Basic pKa: | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.66 |
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):