| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3650473
Max Phase: Preclinical
Molecular Formula: C36H37ClN8O5
Molecular Weight: 697.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3cccc(Cl)c3)cc2)n1)c1ccccc1
Standard InChI: InChI=1S/C36H37ClN8O5/c37-28-8-4-5-25(23-28)24-40-33(48)27-9-11-29(12-10-27)41-35-43-34(44-36(45-35)42-30-13-15-31(46)16-14-30)39-18-20-50-22-21-49-19-17-38-32(47)26-6-2-1-3-7-26/h1-16,23,46H,17-22,24H2,(H,38,47)(H,40,48)(H3,39,41,42,43,44,45)
Standard InChI Key: DCANNRFXDJINGM-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: 697.20 | Molecular Weight (Monoisotopic): 696.2575 | AlogP: 5.52 | #Rotatable Bonds: 18 |
| Polar Surface Area: 171.65 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 6 |
| #RO5 Violations: 4 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 10.22 | CX Basic pKa: 6.09 | CX LogP: 6.13 | CX LogD: 6.10 |
| Aromatic Rings: 5 | Heavy Atoms: 50 | QED Weighted: 0.05 | Np Likeness Score: -1.07 |
References
| 1. (2015) Prostaglandin transporter inhibitors and uses thereof, |
Source
Source(1):