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ID: ALA5288201
Chembl Id: CHEMBL5288201
Max Phase: Preclinical
Molecular Formula: C15H12N2O
Molecular Weight: 236.27
Associated Items:
Names and Identifiers
Canonical SMILES: Cn1c(=O)n(C)c2ccc3ccc4ccc1c2c43
Standard InChI: InChI=1S/C15H12N2O/c1-16-11-7-5-9-3-4-10-6-8-12(14(11)13(9)10)17(2)15(16)18/h3-8H,1-2H3
Standard InChI Key: FMSQVMMNJBNNML-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
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PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)
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PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
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Associated Targets(non-human)
Pik3cg Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (160 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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Calculated Properties
| Molecular Weight: 236.27 | Molecular Weight (Monoisotopic): 236.0950 | AlogP: 2.62 | #Rotatable Bonds: 0 |
| Polar Surface Area: 26.93 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 4 | Heavy Atoms: 18 | QED Weighted: 0.46 | Np Likeness Score: -0.34 |
References
| 1. Jiang Y, Xiong W, Jia L, Xu L, Cai Y, Chen Y, Jin J, Gao M, Zhu J.. (2022) Developing a Naïve Bayesian Classification Model with PI3Kγ structural features for virtual screening against PI3Kγ: Combining molecular docking and pharmacophore based on multiple PI3Kγ conformations., 244 [PMID:36257282] [10.1016/j.ejmech.2022.114824] |
Source
Source(1):