| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA13319
Max Phase: Preclinical
Molecular Formula: C19H16FNO3
Molecular Weight: 325.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)c2ccccc2F)c2ccccc2n1C(C)C(=O)O
Standard InChI: InChI=1S/C19H16FNO3/c1-11-17(18(22)13-7-3-5-9-15(13)20)14-8-4-6-10-16(14)21(11)12(2)19(23)24/h3-10,12H,1-2H3,(H,23,24)
Standard InChI Key: BPLNPUXDRADAHE-UHFFFAOYSA-N
Associated Targets(non-human)
Prostaglandin-H2 D-isomerase 67 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 325.34 | Molecular Weight (Monoisotopic): 325.1114 | AlogP: 3.97 | #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: 3.89 | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -0.90 |
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):