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ID: ALA4086677
Max Phase: Preclinical
Molecular Formula: C22H23BrN2O4
Molecular Weight: 459.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1c(Br)c(=O)c2cc([N+](=O)[O-])ccc2n1Cc1ccc(OC)cc1
Standard InChI: InChI=1S/C22H23BrN2O4/c1-3-4-5-6-20-21(23)22(26)18-13-16(25(27)28)9-12-19(18)24(20)14-15-7-10-17(29-2)11-8-15/h7-13H,3-6,14H2,1-2H3
Standard InChI Key: ZUJLXCWZRRNOEJ-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: 459.34 | Molecular Weight (Monoisotopic): 458.0841 | AlogP: 5.46 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.18 | CX LogD: 6.18 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.25 | Np Likeness Score: -0.78 |
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):