| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4166224
Max Phase: Preclinical
Molecular Formula: C20H15F4NO3S2
Molecular Weight: 457.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=Cc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)NCCc3cccc(F)c3)c2)s1
Standard InChI: InChI=1S/C20H15F4NO3S2/c21-16-3-1-2-13(8-16)6-7-25-30(27,28)18-10-14(9-15(11-18)20(22,23)24)19-5-4-17(12-26)29-19/h1-5,8-12,25H,6-7H2
Standard InChI Key: QSVMJSRHRPBFIJ-UHFFFAOYSA-N
Associated Targets(Human)
Receptor protein-tyrosine kinase erbB-4 2748 Activities
3-phosphoinositide dependent protein kinase-1 3758 Activities
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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 |
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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: 457.47 | Molecular Weight (Monoisotopic): 457.0429 | AlogP: 4.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.85 | CX Basic pKa: | CX LogP: 5.11 | CX LogD: 5.10 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -1.80 |
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):