| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4173450
Max Phase: Preclinical
Molecular Formula: C23H18F4N2O2S
Molecular Weight: 462.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2cc3ccccc3[nH]2)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C23H18F4N2O2S/c24-19-6-3-4-15(10-19)8-9-28-32(30,31)20-12-17(11-18(14-20)23(25,26)27)22-13-16-5-1-2-7-21(16)29-22/h1-7,10-14,28-29H,8-9H2
Standard InChI Key: QNSFLYYXXIZBAF-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
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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: 462.47 | Molecular Weight (Monoisotopic): 462.1025 | AlogP: 5.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.87 | CX Basic pKa: | CX LogP: 5.50 | CX LogD: 5.50 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.37 | 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):