| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3972698
Max Phase: Preclinical
Molecular Formula: C30H25F2NO4
Molecular Weight: 501.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CN(CCCc2ccccc2F)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1
Standard InChI: InChI=1S/C30H25F2NO4/c31-26-8-2-1-6-22(26)7-5-19-33(20-21-11-13-24(14-12-21)30(35)36)29(34)23-15-17-25(18-16-23)37-28-10-4-3-9-27(28)32/h1-4,6,8-18H,5,7,19-20H2,(H,35,36)
Standard InChI Key: YRJOPHXVYGKSJE-UHFFFAOYSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor 5 213 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 501.53 | Molecular Weight (Monoisotopic): 501.1752 | AlogP: 6.73 | #Rotatable Bonds: 10 |
| Polar Surface Area: 66.84 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 6.90 | CX LogD: 3.78 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -1.17 |
References
| 1. (2016) Compounds, |
Source
Source(1):