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ID: ALA1736852
Max Phase: Preclinical
Molecular Formula: C14H17F3N2O3
Molecular Weight: 318.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN(C)C(=O)NC1(C(F)(F)F)Oc2ccccc2O1
Standard InChI: InChI=1S/C14H17F3N2O3/c1-3-4-9-19(2)12(20)18-14(13(15,16)17)21-10-7-5-6-8-11(10)22-14/h5-8H,3-4,9H2,1-2H3,(H,18,20)
Standard InChI Key: JXOATYQVYWVIQL-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: 318.30 | Molecular Weight (Monoisotopic): 318.1191 | AlogP: 3.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.42 | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.53 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: -1.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):