ID: ALA3650474
Max Phase: Preclinical
Molecular Formula: C37H40N8O6
Molecular Weight: 692.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(CNC(=O)c2ccc(Nc3nc(NCCOCCOCCNC(=O)c4ccccc4)nc(Nc4ccc(O)cc4)n3)cc2)c1
Standard InChI: InChI=1S/C37H40N8O6/c1-49-32-9-5-6-26(24-32)25-40-34(48)28-10-12-29(13-11-28)41-36-43-35(44-37(45-36)42-30-14-16-31(46)17-15-30)39-19-21-51-23-22-50-20-18-38-33(47)27-7-3-2-4-8-27/h2-17,24,46H,18-23,25H2,1H3,(H,38,47)(H,40,48)(H3,39,41,42,43,44,45)
Standard InChI Key: XEHCXGWEPJKFNF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 692.78 | Molecular Weight (Monoisotopic): 692.3071 | AlogP: 4.88 | #Rotatable Bonds: 19 |
| Polar Surface Area: 180.88 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.22 | CX Basic pKa: 6.09 | CX LogP: 5.36 | CX LogD: 5.34 |
| Aromatic Rings: 5 | Heavy Atoms: 51 | QED Weighted: 0.05 | Np Likeness Score: -0.91 |
| 1. (2015) Prostaglandin transporter inhibitors and uses thereof, |
Source(1):
