| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362884
Max Phase: Preclinical
Molecular Formula: C36H46F3N5O5
Molecular Weight: 685.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
Standard InChI: InChI=1S/C36H46F3N5O5/c1-24-20-44(25(2)23-45)34(46)31-19-30(42-35(47)41-29-10-8-28(9-11-29)36(37,38)39)12-13-32(31)49-26(3)7-5-6-18-48-33(24)22-43(4)21-27-14-16-40-17-15-27/h8-17,19,24-26,33,45H,5-7,18,20-23H2,1-4H3,(H2,41,42,47)/t24-,25+,26-,33-/m1/s1
Standard InChI Key: ZKPAWGOFKUDAFA-WTRZPYMOSA-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: 685.79 | Molecular Weight (Monoisotopic): 685.3451 | AlogP: 6.67 | #Rotatable Bonds: 8 |
| Polar Surface Area: 116.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 7.62 | CX LogP: 5.21 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.24 | Np Likeness Score: -0.81 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):