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ID: ALA4096723
Max Phase: Preclinical
Molecular Formula: C16H14N2O
Molecular Weight: 250.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(=O)c3cc(N)ccc3[nH]2)cc1
Standard InChI: InChI=1S/C16H14N2O/c1-10-2-4-11(5-3-10)15-9-16(19)13-8-12(17)6-7-14(13)18-15/h2-9H,17H2,1H3,(H,18,19)
Standard InChI Key: ZOLXRKXQLIPXJO-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: 250.30 | Molecular Weight (Monoisotopic): 250.1106 | AlogP: 3.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.88 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.61 | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.65 | Np Likeness Score: -0.35 |
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):