| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3650472
Max Phase: Preclinical
Molecular Formula: C42H42N8O5
Molecular Weight: 738.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccccc3-c3ccccc3)cc2)n1)c1ccccc1
Standard InChI: InChI=1S/C42H42N8O5/c51-36-21-19-35(20-22-36)47-42-49-40(44-24-26-55-28-27-54-25-23-43-38(52)31-11-5-2-6-12-31)48-41(50-42)46-34-17-15-32(16-18-34)39(53)45-29-33-13-7-8-14-37(33)30-9-3-1-4-10-30/h1-22,51H,23-29H2,(H,43,52)(H,45,53)(H3,44,46,47,48,49,50)
Standard InChI Key: RLYAECUFKLSXOT-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: 738.85 | Molecular Weight (Monoisotopic): 738.3278 | AlogP: 6.54 | #Rotatable Bonds: 19 |
| 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: 7.17 | CX LogD: 7.15 |
| Aromatic Rings: 6 | Heavy Atoms: 55 | QED Weighted: 0.04 | Np Likeness Score: -0.79 |
References
| 1. (2015) Prostaglandin transporter inhibitors and uses thereof, |
Source
Source(1):