| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4173923
Max Phase: Preclinical
Molecular Formula: C21H19F4N3O4S
Molecular Weight: 485.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ncc(-c2cc(C(F)(F)F)cc(S(=O)(=O)NCCc3cccc(F)c3)c2)c(OC)n1
Standard InChI: InChI=1S/C21H19F4N3O4S/c1-31-19-18(12-26-20(28-19)32-2)14-9-15(21(23,24)25)11-17(10-14)33(29,30)27-7-6-13-4-3-5-16(22)8-13/h3-5,8-12,27H,6-7H2,1-2H3
Standard InChI Key: OUMMQKADLXXJIC-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: 485.46 | Molecular Weight (Monoisotopic): 485.1032 | AlogP: 3.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.85 | CX Basic pKa: 3.09 | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -1.60 |
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):