| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3980174
Max Phase: Preclinical
Molecular Formula: C26H24FNO5
Molecular Weight: 449.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(F)c1Oc1ccc(C(=O)N(Cc2ccc(C(=O)O)cc2)CC2CC2)cc1
Standard InChI: InChI=1S/C26H24FNO5/c1-32-23-4-2-3-22(27)24(23)33-21-13-11-19(12-14-21)25(29)28(15-17-5-6-17)16-18-7-9-20(10-8-18)26(30)31/h2-4,7-14,17H,5-6,15-16H2,1H3,(H,30,31)
Standard InChI Key: YWQLQJKICKYUSN-UHFFFAOYSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor 5 213 Activities
Lysophosphatidic acid receptor Edg-2 779 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: 449.48 | Molecular Weight (Monoisotopic): 449.1639 | AlogP: 5.38 | #Rotatable Bonds: 9 |
| Polar Surface Area: 76.07 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 1.80 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: -0.99 |
References
| 1. (2016) Compounds, |
Source
Source(1):