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ID: ALA3975980
Max Phase: Preclinical
Molecular Formula: C24H22FNO4
Molecular Weight: 407.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(Cc1ccc(C(=O)O)cc1)C(=O)c1ccc(Oc2ccccc2F)cc1
Standard InChI: InChI=1S/C24H22FNO4/c1-2-15-26(16-17-7-9-19(10-8-17)24(28)29)23(27)18-11-13-20(14-12-18)30-22-6-4-3-5-21(22)25/h3-14H,2,15-16H2,1H3,(H,28,29)
Standard InChI Key: SOSAKGSLKXKLFU-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: 407.44 | Molecular Weight (Monoisotopic): 407.1533 | AlogP: 5.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.84 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.37 |
References
| 1. (2016) Compounds, |
Source
Source(1):