| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281045
Max Phase: Preclinical
Molecular Formula: C30H27ClF3N3O4
Molecular Weight: 586.01
Associated Items:
Representations
Canonical SMILES: Cc1c(COC(C)(C)C(=O)NCc2ccc(C(=O)O)cc2)nn(-c2ccccc2Cl)c1-c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C30H27ClF3N3O4/c1-18-24(17-41-29(2,3)28(40)35-16-19-8-10-21(11-9-19)27(38)39)36-37(25-7-5-4-6-23(25)31)26(18)20-12-14-22(15-13-20)30(32,33)34/h4-15H,16-17H2,1-3H3,(H,35,40)(H,38,39)
Standard InChI Key: ZKTHTEMISGYELR-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: | 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: 586.01 | Molecular Weight (Monoisotopic): 585.1642 | AlogP: 6.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.45 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.07 | CX Basic pKa: 0.76 | CX LogP: 6.86 | CX LogD: 3.74 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: -1.07 |
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):