| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4113366
Max Phase: Preclinical
Molecular Formula: C30H26FNO5
Molecular Weight: 499.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CN(C[C@H](O)Cc2ccccc2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1
Standard InChI: InChI=1S/C30H26FNO5/c31-27-8-4-5-9-28(27)37-26-16-14-23(15-17-26)29(34)32(19-22-10-12-24(13-11-22)30(35)36)20-25(33)18-21-6-2-1-3-7-21/h1-17,25,33H,18-20H2,(H,35,36)/t25-/m1/s1
Standard InChI Key: HWJQFBVAJFHIFS-RUZDIDTESA-N
Associated Targets(Human)
Lysophosphatidic acid receptor 5 213 Activities
Lysophosphatidic acid receptor Edg-2 779 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 |
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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: 499.54 | Molecular Weight (Monoisotopic): 499.1795 | AlogP: 5.56 | #Rotatable Bonds: 10 |
| Polar Surface Area: 87.07 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 5.68 | CX LogD: 2.56 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -0.87 |
References
| 1. (2016) Compounds, |
Source
Source(1):