| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3650481
Max Phase: Preclinical
Molecular Formula: C34H33FN8O4
Molecular Weight: 636.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)n1)c1ccc(F)cc1
Standard InChI: InChI=1S/C34H33FN8O4/c35-26-10-6-24(7-11-26)30(45)36-18-20-47-21-19-37-32-41-33(43-34(42-32)40-28-14-16-29(44)17-15-28)39-27-12-8-25(9-13-27)31(46)38-22-23-4-2-1-3-5-23/h1-17,44H,18-22H2,(H,36,45)(H,38,46)(H3,37,39,40,41,42,43)
Standard InChI Key: NERDMWOUEPMVPG-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: 636.69 | Molecular Weight (Monoisotopic): 636.2609 | AlogP: 4.99 | #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: 5.71 | CX LogD: 5.69 |
| Aromatic Rings: 5 | Heavy Atoms: 47 | QED Weighted: 0.07 | Np Likeness Score: -1.07 |
References
| 1. (2015) Prostaglandin transporter inhibitors and uses thereof, |
Source
Source(1):