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ID: ALA3115158
Max Phase: Preclinical
Molecular Formula: C17H17N3O6S
Molecular Weight: 391.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(CNC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
Standard InChI: InChI=1S/C17H17N3O6S/c1-25-12-4-2-3-11(7-12)9-18-16(21)10-19-27(23,24)13-5-6-14-15(8-13)26-17(22)20-14/h2-8,19H,9-10H2,1H3,(H,18,21)(H,20,22)
Standard InChI Key: AJTCZVBJSRIBCC-UHFFFAOYSA-N
Associated Targets(Human)
Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
Alkaline phosphatase placental type 103 Activities
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Associated Targets(non-human)
Intestinal alkaline phosphatase 419 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 391.41 | Molecular Weight (Monoisotopic): 391.0838 | AlogP: 0.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 130.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.15 | CX Basic pKa: | CX LogP: 0.62 | CX LogD: 0.62 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -1.59 |
References
| 1. Ardecky RJ, Bobkova EV, Kiffer-Moreira T, Brown B, Ganji S, Zou J, Pass I, Narisawa S, Iano FG, Rosenstein C, Cheltsov A, Rascon J, Hedrick M, Gasior C, Forster A, Shi S, Dahl R, Vasile S, Su Y, Sergienko E, Chung TD, Kaunitz J, Hoylaerts MF, Pinkerton AB, Millán JL.. (2014) Identification of a selective inhibitor of murine intestinal alkaline phosphatase (ML260) by concurrent ultra-high throughput screening against human and mouse isozymes., 24 (3): [PMID:24412070] [10.1016/j.bmcl.2013.12.043] |
Source
Source(1):