| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3650484
Max Phase: Preclinical
Molecular Formula: C37H37FN8O7
Molecular Weight: 724.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCOCCOCCNc1nc(Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)nc(Nc2ccc(O)c(C(=O)O)c2)n1)c1ccccc1
Standard InChI: InChI=1S/C37H37FN8O7/c38-27-10-6-24(7-11-27)23-41-33(49)26-8-12-28(13-9-26)42-36-44-35(45-37(46-36)43-29-14-15-31(47)30(22-29)34(50)51)40-17-19-53-21-20-52-18-16-39-32(48)25-4-2-1-3-5-25/h1-15,22,47H,16-21,23H2,(H,39,48)(H,41,49)(H,50,51)(H3,40,42,43,44,45,46)
Standard InChI Key: NMOOFXFFGAWTOY-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: 724.75 | Molecular Weight (Monoisotopic): 724.2769 | AlogP: 4.71 | #Rotatable Bonds: 19 |
| Polar Surface Area: 208.95 | Molecular Species: ACID | HBA: 12 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.43 | CX Basic pKa: 5.97 | CX LogP: 3.90 | CX LogD: 2.77 |
| Aromatic Rings: 5 | Heavy Atoms: 53 | QED Weighted: 0.05 | Np Likeness Score: -1.05 |
References
| 1. (2015) Prostaglandin transporter inhibitors and uses thereof, |
Source
Source(1):