| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3650480
Max Phase: Preclinical
Molecular Formula: C37H40N8O5
Molecular Weight: 676.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(c1ccc(C(=O)NCc2ccccc2)cc1)c1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(Nc2ccc(O)cc2)n1
Standard InChI: InChI=1S/C37H40N8O5/c1-45(31-16-12-29(13-17-31)34(48)40-26-27-8-4-2-5-9-27)37-43-35(42-36(44-37)41-30-14-18-32(46)19-15-30)39-21-23-50-25-24-49-22-20-38-33(47)28-10-6-3-7-11-28/h2-19,46H,20-26H2,1H3,(H,38,47)(H,40,48)(H2,39,41,42,43,44)
Standard InChI Key: CNMXGJVQBLWDOU-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: 676.78 | Molecular Weight (Monoisotopic): 676.3122 | AlogP: 4.89 | #Rotatable Bonds: 18 |
| Polar Surface Area: 162.86 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.22 | CX Basic pKa: 5.24 | CX LogP: 5.75 | CX LogD: 5.74 |
| Aromatic Rings: 5 | Heavy Atoms: 50 | QED Weighted: 0.06 | Np Likeness Score: -1.05 |
References
| 1. (2015) Prostaglandin transporter inhibitors and uses thereof, |
Source
Source(1):