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ID: ALA3972525
Max Phase: Preclinical
Molecular Formula: C24H21FN2O4
Molecular Weight: 420.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cn2)cc1
Standard InChI: InChI=1S/C24H21FN2O4/c25-20-3-1-2-4-22(20)31-19-11-12-21(26-13-19)23(28)27(14-16-5-6-16)15-17-7-9-18(10-8-17)24(29)30/h1-4,7-13,16H,5-6,14-15H2,(H,29,30)
Standard InChI Key: IGYITFLQCJEIPG-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: 420.44 | Molecular Weight (Monoisotopic): 420.1485 | AlogP: 4.76 | #Rotatable Bonds: 8 |
| Polar Surface Area: 79.73 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: 1.34 | CX LogP: 4.25 | CX LogD: 1.12 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -1.44 |
References
| 1. (2016) Compounds, |
Source
Source(1):