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ID: ALA5178027
Max Phase: Preclinical
Molecular Formula: C18H12FNO2
Molecular Weight: 293.30
Associated Items:
Representations
Canonical SMILES: O=C(/C=C1\C(=O)Nc2ccccc21)/C=C/c1ccc(F)cc1
Standard InChI: InChI=1S/C18H12FNO2/c19-13-8-5-12(6-9-13)7-10-14(21)11-16-15-3-1-2-4-17(15)20-18(16)22/h1-11H,(H,20,22)/b10-7+,16-11-
Standard InChI Key: PJASVBFROATSSH-CRWKAAGYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PIM1 9629 Activities
HeLa 62764 Activities
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A549 127892 Activities
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SW-620 52400 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 293.30 | Molecular Weight (Monoisotopic): 293.0852 | AlogP: 3.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.25 | CX Basic pKa: | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -0.32 |
References
| 1. Dhokne P, Sakla AP, Shankaraiah N.. (2021) Structural insights of oxindole based kinase inhibitors as anticancer agents: Recent advances., 216 [PMID:33721669] [10.1016/j.ejmech.2021.113334] |
Source
Source(1):