| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3650467
Max Phase: Preclinical
Molecular Formula: C26H27N7O3
Molecular Weight: 485.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(O)cc2)n1)c1ccccc1
Standard InChI: InChI=1S/C26H27N7O3/c34-22-13-11-21(12-14-22)30-26-32-24(31-25(33-26)29-20-9-5-2-6-10-20)28-16-18-36-17-15-27-23(35)19-7-3-1-4-8-19/h1-14,34H,15-18H2,(H,27,35)(H3,28,29,30,31,32,33)
Standard InChI Key: UDHOZACRAHXIGQ-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: 485.55 | Molecular Weight (Monoisotopic): 485.2175 | AlogP: 3.92 | #Rotatable Bonds: 12 |
| Polar Surface Area: 133.32 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.22 | CX Basic pKa: 6.18 | CX LogP: 4.77 | CX LogD: 4.74 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.15 | Np Likeness Score: -0.95 |
References
| 1. (2015) Prostaglandin transporter inhibitors and uses thereof, |
Source
Source(1):