| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2359434
Max Phase: Preclinical
Molecular Formula: C31H33N3O3
Molecular Weight: 495.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(C#Cc4ccccc4)cc2)[C@@H]3CO)cc1
Standard InChI: InChI=1S/C31H33N3O3/c1-37-27-17-15-26(16-18-27)32-31(36)33-19-5-6-20-34-28(21-33)30(29(34)22-35)25-13-11-24(12-14-25)10-9-23-7-3-2-4-8-23/h2-4,7-8,11-18,28-30,35H,5-6,19-22H2,1H3,(H,32,36)/t28-,29+,30-/m1/s1
Standard InChI Key: OJOYTIQMDFICSJ-DYIKCSJPSA-N
Associated Targets(Human)
Paired box protein Pax-8 1910 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: 495.62 | Molecular Weight (Monoisotopic): 495.2522 | AlogP: 4.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.04 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 14.00 | CX Basic pKa: 8.58 | CX LogP: 4.64 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.52 | Np Likeness Score: -0.61 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):