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ID: ALA3987061
Max Phase: Preclinical
Molecular Formula: C25H22F3NO5
Molecular Weight: 473.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1Oc1ccc(C(=O)N(CCC(F)(F)F)Cc2ccc(C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C25H22F3NO5/c1-33-21-4-2-3-5-22(21)34-20-12-10-18(11-13-20)23(30)29(15-14-25(26,27)28)16-17-6-8-19(9-7-17)24(31)32/h2-13H,14-16H2,1H3,(H,31,32)
Standard InChI Key: NJJLCPDOBBYPTD-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: 473.45 | Molecular Weight (Monoisotopic): 473.1450 | AlogP: 5.78 | #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: 4.79 | CX LogD: 1.64 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -0.98 |
References
| 1. (2016) Compounds, |
Source
Source(1):