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ID: ALA4088077
Max Phase: Preclinical
Molecular Formula: C14H15BrN2O3
Molecular Weight: 339.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1[nH]c2ccc([N+](=O)[O-])cc2c(=O)c1Br
Standard InChI: InChI=1S/C14H15BrN2O3/c1-2-3-4-5-12-13(15)14(18)10-8-9(17(19)20)6-7-11(10)16-12/h6-8H,2-5H2,1H3,(H,16,18)
Standard InChI Key: LSLZJLYAOZEZCZ-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: 339.19 | Molecular Weight (Monoisotopic): 338.0266 | AlogP: 3.93 | #Rotatable Bonds: 5 |
| 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: 12.66 | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: -0.56 |
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):