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ID: ALA2408703
Max Phase: Preclinical
Molecular Formula: C20H22N2O5S
Molecular Weight: 402.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
Standard InChI: InChI=1S/C20H22N2O5S/c1-3-13-9-10-17-14(11-13)19(23)15(20(27-17)26-4-2)12-22-16-7-5-6-8-18(16)28(21,24)25/h5-12,20,22H,3-4H2,1-2H3,(H2,21,24,25)/b15-12+
Standard InChI Key: ZLJRMTWDBIMQHS-NTCAYCPXSA-N
Associated Targets(Human)
5'-nucleotidase 622 Activities
Associated Targets(non-human)
Alkaline phosphatase, tissue-nonspecific isozyme 128 Activities
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Intestinal alkaline phosphatase 300 Activities
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5'-nucleotidase 305 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: 402.47 | Molecular Weight (Monoisotopic): 402.1249 | AlogP: 2.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.36 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -0.42 |
References
| 1. al-Rashida M, Raza R, Abbas G, Shah MS, Kostakis GE, Lecka J, Sévigny J, Muddassar M, Papatriantafyllopoulou C, Iqbal J.. (2013) Identification of novel chromone based sulfonamides as highly potent and selective inhibitors of alkaline phosphatases., 66 [PMID:23831808] [10.1016/j.ejmech.2013.06.015] |
| 2. al-Rashida M, Batool G, Sattar A, Ejaz SA, Khan S, Lecka J, Sévigny J, Hameed A, Iqbal J.. (2016) 2-Alkoxy-3-(sulfonylarylaminomethylene)-chroman-4-ones as potent and selective inhibitors of ectonucleotidases., 115 [PMID:27054295] [10.1016/j.ejmech.2016.02.073] |
Source
Source(1):