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ID: ALA2144299
Max Phase: Preclinical
Molecular Formula: C13H12N2O
Molecular Weight: 212.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(N)cc(C(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C13H12N2O/c14-11-6-10(7-12(15)8-11)13(16)9-4-2-1-3-5-9/h1-8H,14-15H2
Standard InChI Key: HUCYRCXEUARBKY-UHFFFAOYSA-N
Associated Targets(Human)
Sentrin-specific protease 8 1687 Activities
Glutaminase kidney isoform, mitochondrial 16997 Activities
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Rap guanine nucleotide exchange factor 3 15528 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: 212.25 | Molecular Weight (Monoisotopic): 212.0950 | AlogP: 2.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.11 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.14 | CX LogP: 1.77 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.59 | Np Likeness Score: -0.35 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):