| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3650483
Max Phase: Preclinical
Molecular Formula: C36H36F2N8O5
Molecular Weight: 698.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCOCCOCCNc1nc(Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)nc(Nc2ccc(O)c(F)c2)n1)c1ccccc1
Standard InChI: InChI=1S/C36H36F2N8O5/c37-27-10-6-24(7-11-27)23-41-33(49)26-8-12-28(13-9-26)42-35-44-34(45-36(46-35)43-29-14-15-31(47)30(38)22-29)40-17-19-51-21-20-50-18-16-39-32(48)25-4-2-1-3-5-25/h1-15,22,47H,16-21,23H2,(H,39,48)(H,41,49)(H3,40,42,43,44,45,46)
Standard InChI Key: MJEVARHXAVHJTA-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: 698.73 | Molecular Weight (Monoisotopic): 698.2777 | AlogP: 5.15 | #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: 9.15 | CX Basic pKa: 5.96 | CX LogP: 5.81 | CX LogD: 5.78 |
| Aromatic Rings: 5 | Heavy Atoms: 51 | QED Weighted: 0.05 | Np Likeness Score: -1.15 |
References
| 1. (2015) Prostaglandin transporter inhibitors and uses thereof, |
Source
Source(1):