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ID: ALA1732263
Max Phase: Preclinical
Molecular Formula: C18H14FN3O3
Molecular Weight: 339.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2[nH]c3ccc(F)cc3c2ncn1CCc1ccc(O)c(O)c1
Standard InChI: InChI=1S/C18H14FN3O3/c19-11-2-3-13-12(8-11)16-17(21-13)18(25)22(9-20-16)6-5-10-1-4-14(23)15(24)7-10/h1-4,7-9,21,23-24H,5-6H2
Standard InChI Key: UZAAPUCZLGXYBA-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: 339.33 | Molecular Weight (Monoisotopic): 339.1019 | AlogP: 2.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.28 | CX Basic pKa: 2.72 | CX LogP: 2.52 | CX LogD: 2.51 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.50 | Np Likeness Score: -0.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):