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ID: ALA4084870
Max Phase: Preclinical
Molecular Formula: C16H12N2O3
Molecular Weight: 280.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(=O)c3cc([N+](=O)[O-])ccc3[nH]2)cc1
Standard InChI: InChI=1S/C16H12N2O3/c1-10-2-4-11(5-3-10)15-9-16(19)13-8-12(18(20)21)6-7-14(13)17-15/h2-9H,1H3,(H,17,19)
Standard InChI Key: FQHXSSLUNKXTLJ-UHFFFAOYSA-N
Associated Targets(non-human)
Alkaline phosphatase, tissue-nonspecific isozyme 128 Activities
Intestinal alkaline phosphatase 300 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: 280.28 | Molecular Weight (Monoisotopic): 280.0848 | AlogP: 3.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.00 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: -0.90 |
References
| 1. Miliutina M, Ejaz SA, Khan SU, Iaroshenko VO, Villinger A, Iqbal J, Langer P.. (2017) Synthesis, alkaline phosphatase inhibition studies and molecular docking of novel derivatives of 4-quinolones., 126 [PMID:27907877] [10.1016/j.ejmech.2016.11.036] |
Source
Source(1):