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ID: ALA4173505
Max Phase: Preclinical
Molecular Formula: C22H18F5NO3S
Molecular Weight: 471.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cc(C(F)(F)F)cc(S(=O)(=O)NCCc3cccc(F)c3)c2)ccc1F
Standard InChI: InChI=1S/C22H18F5NO3S/c1-31-21-12-15(5-6-20(21)24)16-10-17(22(25,26)27)13-19(11-16)32(29,30)28-8-7-14-3-2-4-18(23)9-14/h2-6,9-13,28H,7-8H2,1H3
Standard InChI Key: PPJBNOLEWVRSFY-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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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: 471.45 | Molecular Weight (Monoisotopic): 471.0928 | AlogP: 5.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.90 | CX Basic pKa: | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -1.59 |
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):