| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3650468
Max Phase: Preclinical
Molecular Formula: C37H38N10O4
Molecular Weight: 686.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCOCCOCCNc1nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)nc(Nc2ccc3[nH]ncc3c2)n1)c1ccccc1
Standard InChI: InChI=1S/C37H38N10O4/c48-33(27-9-5-2-6-10-27)38-17-19-50-21-22-51-20-18-39-35-44-36(46-37(45-35)43-31-15-16-32-29(23-31)25-41-47-32)42-30-13-11-28(12-14-30)34(49)40-24-26-7-3-1-4-8-26/h1-16,23,25H,17-22,24H2,(H,38,48)(H,40,49)(H,41,47)(H3,39,42,43,44,45,46)
Standard InChI Key: ATEHMSXNXFHSFF-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: 686.78 | Molecular Weight (Monoisotopic): 686.3077 | AlogP: 5.04 | #Rotatable Bonds: 18 |
| Polar Surface Area: 180.10 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 6 |
| #RO5 Violations: 4 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 11.95 | CX Basic pKa: 5.90 | CX LogP: 5.15 | CX LogD: 5.13 |
| Aromatic Rings: 6 | Heavy Atoms: 51 | QED Weighted: 0.07 | Np Likeness Score: -1.26 |
References
| 1. (2015) Prostaglandin transporter inhibitors and uses thereof, |
Source
Source(1):