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ID: ALA4169245
Max Phase: Preclinical
Molecular Formula: C29H22F7NO3S
Molecular Weight: 597.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2ccccc2COc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C29H22F7NO3S/c30-24-8-3-5-19(13-24)11-12-37-41(38,39)26-15-21(14-23(17-26)29(34,35)36)27-10-2-1-6-20(27)18-40-25-9-4-7-22(16-25)28(31,32)33/h1-10,13-17,37H,11-12,18H2
Standard InChI Key: CWQLLFSYJQEAJG-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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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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MCF7 126967 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: 597.55 | Molecular Weight (Monoisotopic): 597.1209 | AlogP: 7.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.90 | CX Basic pKa: | CX LogP: 7.93 | CX LogD: 7.93 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.20 | Np Likeness Score: -1.33 |
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):