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ID: ALA1731166
Max Phase: Preclinical
Molecular Formula: C17H14FNO3S
Molecular Weight: 331.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(F)cc1S(=O)(=O)Nc1ccc2ccccc2c1
Standard InChI: InChI=1S/C17H14FNO3S/c1-22-16-9-7-14(18)11-17(16)23(20,21)19-15-8-6-12-4-2-3-5-13(12)10-15/h2-11,19H,1H3
Standard InChI Key: MDPWTGXJJRZBGA-UHFFFAOYSA-N
Associated Targets(Human)
Alkaline phosphatase placental-like 1197 Activities
Alkaline phosphatase, tissue-nonspecific isozyme 1551 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: 331.37 | Molecular Weight (Monoisotopic): 331.0678 | AlogP: 3.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.82 | CX Basic pKa: | CX LogP: 3.44 | CX LogD: 2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -1.70 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):