| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275347
Max Phase: Preclinical
Molecular Formula: C25H25N3O5
Molecular Weight: 447.49
Associated Items:
Representations
Canonical SMILES: COc1cc2c(C(=O)N3CCCCC3)cn(-c3noc4ccc(C)cc34)c(=O)c2cc1OC
Standard InChI: InChI=1S/C25H25N3O5/c1-15-7-8-20-18(11-15)23(26-33-20)28-14-19(24(29)27-9-5-4-6-10-27)16-12-21(31-2)22(32-3)13-17(16)25(28)30/h7-8,11-14H,4-6,9-10H2,1-3H3
Standard InChI Key: QRMYHYZQUGJBBX-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: 447.49 | Molecular Weight (Monoisotopic): 447.1794 | AlogP: 4.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.80 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: -0.90 |
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):