| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3980736
Max Phase: Preclinical
Molecular Formula: C31H26FNO4
Molecular Weight: 495.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CN(CC2CC2c2ccccc2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1
Standard InChI: InChI=1S/C31H26FNO4/c32-28-8-4-5-9-29(28)37-26-16-14-23(15-17-26)30(34)33(19-21-10-12-24(13-11-21)31(35)36)20-25-18-27(25)22-6-2-1-3-7-22/h1-17,25,27H,18-20H2,(H,35,36)
Standard InChI Key: FDOHMOXGKUEJTN-UHFFFAOYSA-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: 495.55 | Molecular Weight (Monoisotopic): 495.1846 | AlogP: 6.76 | #Rotatable Bonds: 9 |
| 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: 6.50 | CX LogD: 3.38 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -0.75 |
References
| 1. (2016) Compounds, |
Source
Source(1):