| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275578
Max Phase: Preclinical
Molecular Formula: C14H9F6N3O2
Molecular Weight: 365.23
Associated Items:
Representations
Canonical SMILES: O=C1CC(O)(C(F)(F)F)c2c(-c3cccc(C(F)(F)F)c3)n[nH]c2N1
Standard InChI: InChI=1S/C14H9F6N3O2/c15-13(16,17)7-3-1-2-6(4-7)10-9-11(23-22-10)21-8(24)5-12(9,25)14(18,19)20/h1-4,25H,5H2,(H2,21,22,23,24)
Standard InChI Key: ZZXUVFZHMDAWBF-UHFFFAOYSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor Edg-4 418 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 365.23 | Molecular Weight (Monoisotopic): 365.0599 | AlogP: 3.19 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.85 | CX Basic pKa: 2.06 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -0.79 |
References
| 1. Meduri B, Pujar GV, Durai Ananda Kumar T, Akshatha HS, Sethu AK, Singh M, Kanagarla A, Mathew B.. (2021) Lysophosphatidic acid (LPA) receptor modulators: Structural features and recent development., 222 [PMID:34126459] [10.1016/j.ejmech.2021.113574] |
Source
Source(1):