| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3650479
Max Phase: Preclinical
Molecular Formula: C34H34N8O4
Molecular Weight: 618.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)n1)c1ccccc1
Standard InChI: InChI=1S/C34H34N8O4/c43-29-17-15-28(16-18-29)39-34-41-32(36-20-22-46-21-19-35-30(44)25-9-5-2-6-10-25)40-33(42-34)38-27-13-11-26(12-14-27)31(45)37-23-24-7-3-1-4-8-24/h1-18,43H,19-23H2,(H,35,44)(H,37,45)(H3,36,38,39,40,41,42)
Standard InChI Key: ZEPIQVOCAFUEQH-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: 618.70 | Molecular Weight (Monoisotopic): 618.2703 | AlogP: 4.85 | #Rotatable Bonds: 15 |
| Polar Surface Area: 162.42 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.22 | CX Basic pKa: 6.09 | CX LogP: 5.57 | CX LogD: 5.55 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.07 | Np Likeness Score: -0.91 |
References
| 1. (2015) Prostaglandin transporter inhibitors and uses thereof, |
Source
Source(1):