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ID: ALA5270989
Max Phase: Preclinical
Molecular Formula: C17H15N3O3
Molecular Weight: 309.33
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc2c([nH]1)-c1[nH]c3ccccc3c1C(=O)NC2
Standard InChI: InChI=1S/C17H15N3O3/c1-2-23-17(22)12-7-9-8-18-16(21)13-10-5-3-4-6-11(10)19-15(13)14(9)20-12/h3-7,19-20H,2,8H2,1H3,(H,18,21)
Standard InChI Key: VRDTYGBQEWABDM-UHFFFAOYSA-N
Associated Targets(Human)
PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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MAP3K11 Tchem Mitogen-activated protein kinase kinase kinase 11 (808 Activities)
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MARK3 Tchem Serine/threonine-protein kinase c-TAK1 (2532 Activities)
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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 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: 309.33 | Molecular Weight (Monoisotopic): 309.1113 | AlogP: 2.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.42 | CX Basic pKa: | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -0.01 |
References
| 1. Akunuri R, Vadakattu M, Bujji S, Veerareddy V, Madhavi YV, Nanduri S.. (2021) Fused-azepinones: Emerging scaffolds of medicinal importance., 220 [PMID:33901899] [10.1016/j.ejmech.2021.113445] |
Source
Source(1):