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ID: ALA4066789
Max Phase: Preclinical
Molecular Formula: C16H11BrN2O3
Molecular Weight: 359.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2[nH]c3ccc([N+](=O)[O-])cc3c(=O)c2Br)cc1
Standard InChI: InChI=1S/C16H11BrN2O3/c1-9-2-4-10(5-3-9)15-14(17)16(20)12-8-11(19(21)22)6-7-13(12)18-15/h2-8H,1H3,(H,18,20)
Standard InChI Key: ZJASFCDJZUTTCG-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: 359.18 | Molecular Weight (Monoisotopic): 357.9953 | AlogP: 4.17 | #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: 12.60 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -0.86 |
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):