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ID: ALA4066927
Max Phase: Preclinical
Molecular Formula: C24H19BrN2O3
Molecular Weight: 463.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2c(Br)c(=O)c3cc([N+](=O)[O-])ccc3n2C(C)c2ccccc2)cc1
Standard InChI: InChI=1S/C24H19BrN2O3/c1-15-8-10-18(11-9-15)23-22(25)24(28)20-14-19(27(29)30)12-13-21(20)26(23)16(2)17-6-4-3-5-7-17/h3-14,16H,1-2H3
Standard InChI Key: PSVUMGIEAAGKDB-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: 463.33 | Molecular Weight (Monoisotopic): 462.0579 | AlogP: 6.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.14 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.50 | CX LogD: 6.50 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.27 | Np Likeness Score: -1.01 |
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):