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ID: ALA1734721
Max Phase: Preclinical
Molecular Formula: C17H16N2O3
Molecular Weight: 296.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccccc2/C1=C\NCCc1ccc(O)c(O)c1
Standard InChI: InChI=1S/C17H16N2O3/c20-15-6-5-11(9-16(15)21)7-8-18-10-13-12-3-1-2-4-14(12)19-17(13)22/h1-6,9-10,18,20-21H,7-8H2,(H,19,22)/b13-10+
Standard InChI Key: AQSPRXUPUNFHEL-JLHYYAGUSA-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: 296.33 | Molecular Weight (Monoisotopic): 296.1161 | AlogP: 2.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: 3.64 | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.40 | Np Likeness Score: 0.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):