| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269710
Max Phase: Preclinical
Molecular Formula: C29H26Cl3N3O4
Molecular Weight: 586.90
Associated Items:
Representations
Canonical SMILES: Cc1c(COC(C)(C)C(=O)NCc2ccc(C(=O)O)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C29H26Cl3N3O4/c1-17-24(16-39-29(2,3)28(38)33-15-18-4-6-20(7-5-18)27(36)37)34-35(25-13-12-22(31)14-23(25)32)26(17)19-8-10-21(30)11-9-19/h4-14H,15-16H2,1-3H3,(H,33,38)(H,36,37)
Standard InChI Key: CTJSGOVQEXDBFJ-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: 586.90 | Molecular Weight (Monoisotopic): 585.0989 | AlogP: 7.12 | #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: 7.19 | CX LogD: 4.07 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: -0.99 |
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):