| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3650462
Max Phase: Preclinical
Molecular Formula: C36H38N8O5
Molecular Weight: 662.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)n1)c1ccccc1
Standard InChI: InChI=1S/C36H38N8O5/c45-31-17-15-30(16-18-31)41-36-43-34(38-20-22-49-24-23-48-21-19-37-32(46)27-9-5-2-6-10-27)42-35(44-36)40-29-13-11-28(12-14-29)33(47)39-25-26-7-3-1-4-8-26/h1-18,45H,19-25H2,(H,37,46)(H,39,47)(H3,38,40,41,42,43,44)
Standard InChI Key: TYPXQOCPUHDKSH-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: 662.75 | Molecular Weight (Monoisotopic): 662.2965 | AlogP: 4.87 | #Rotatable Bonds: 18 |
| 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: 5.52 | CX LogD: 5.50 |
| Aromatic Rings: 5 | Heavy Atoms: 49 | QED Weighted: 0.06 | Np Likeness Score: -0.88 |
References
| 1. (2015) Prostaglandin transporter inhibitors and uses thereof, |
Source
Source(1):