| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3650482
Max Phase: Preclinical
Molecular Formula: C35H36N8O5
Molecular Weight: 648.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NCCOCCNc2nc(Nc3ccc(O)cc3)nc(Nc3ccc(C(=O)NCc4ccccc4)cc3)n2)cc1
Standard InChI: InChI=1S/C35H36N8O5/c1-47-30-17-9-26(10-18-30)31(45)36-19-21-48-22-20-37-33-41-34(43-35(42-33)40-28-13-15-29(44)16-14-28)39-27-11-7-25(8-12-27)32(46)38-23-24-5-3-2-4-6-24/h2-18,44H,19-23H2,1H3,(H,36,45)(H,38,46)(H3,37,39,40,41,42,43)
Standard InChI Key: PEBZHGFGFOEPNK-UHFFFAOYSA-N
Associated Targets(non-human)
Slco2a1 Solute carrier organic anion transporter family member 2A1 (47 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 648.72 | Molecular Weight (Monoisotopic): 648.2809 | AlogP: 4.86 | #Rotatable Bonds: 16 |
| Polar Surface Area: 171.65 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.22 | CX Basic pKa: 6.09 | CX LogP: 5.41 | CX LogD: 5.39 |
| Aromatic Rings: 5 | Heavy Atoms: 48 | QED Weighted: 0.06 | Np Likeness Score: -0.89 |
References
| 1. (2015) Prostaglandin transporter inhibitors and uses thereof, |
Source
Source(1):