| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3650469
Max Phase: Preclinical
Molecular Formula: C36H44N10O4
Molecular Weight: 680.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc4[nH]ncc4c3)n2)cc1
Standard InChI: InChI=1S/C36H44N10O4/c1-2-3-4-8-17-37-33(48)27-11-13-29(14-12-27)41-35-43-34(44-36(45-35)42-30-15-16-31-28(24-30)25-40-46-31)39-19-21-50-23-22-49-20-18-38-32(47)26-9-6-5-7-10-26/h5-7,9-16,24-25H,2-4,8,17-23H2,1H3,(H,37,48)(H,38,47)(H,40,46)(H3,39,41,42,43,44,45)
Standard InChI Key: MOMUDORSDOUUSA-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: 680.81 | Molecular Weight (Monoisotopic): 680.3547 | AlogP: 5.42 | #Rotatable Bonds: 21 |
| 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: 5.64 | CX LogD: 5.62 |
| Aromatic Rings: 5 | Heavy Atoms: 50 | QED Weighted: 0.05 | Np Likeness Score: -1.10 |
References
| 1. (2015) Prostaglandin transporter inhibitors and uses thereof, |
Source
Source(1):