| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA13215
Max Phase: Preclinical
Molecular Formula: C18H14FNO3
Molecular Weight: 311.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C(=O)O)n1cc(C(=O)c2ccccc2F)c2ccccc21
Standard InChI: InChI=1S/C18H14FNO3/c1-11(18(22)23)20-10-14(12-6-3-5-9-16(12)20)17(21)13-7-2-4-8-15(13)19/h2-11H,1H3,(H,22,23)
Standard InChI Key: UDGZYDIQISZUJL-UHFFFAOYSA-N
Associated Targets(non-human)
Prostaglandin-H2 D-isomerase 67 Activities
Mus musculus 284745 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: 311.31 | Molecular Weight (Monoisotopic): 311.0958 | AlogP: 3.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.30 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.81 | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 0.69 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.97 |
References
| 1. Bell MR, D'Ambra TE, Kumar V, Eissenstat MA, Herrmann JL, Wetzel JR, Rosi D, Philion RE, Daum SJ, Hlasta DJ.. (1991) Antinociceptive (aminoalkyl)indoles., 34 (3): [PMID:1900533] [10.1021/jm00107a034] |
Source
Source(1):