| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272430
Max Phase: Preclinical
Molecular Formula: C34H35NO6
Molecular Weight: 553.66
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3CC(=O)O)cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C34H35NO6/c1-39-30-20-28(21-31(40-2)33(30)41-3)34(38)35(19-9-12-24-10-5-4-6-11-24)23-25-15-17-26(18-16-25)29-14-8-7-13-27(29)22-32(36)37/h4-8,10-11,13-18,20-21H,9,12,19,22-23H2,1-3H3,(H,36,37)
Standard InChI Key: ZAFJIQGXTLUSSN-UHFFFAOYSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor Edg-2 779 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: 553.66 | Molecular Weight (Monoisotopic): 553.2464 | AlogP: 6.28 | #Rotatable Bonds: 13 |
| Polar Surface Area: 85.30 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.63 | CX Basic pKa: | CX LogP: 6.27 | CX LogD: 3.57 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.21 | Np Likeness Score: -0.50 |
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):