| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2359335
Max Phase: Preclinical
Molecular Formula: C27H35N3O3
Molecular Weight: 449.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C
Standard InChI: InChI=1S/C27H35N3O3/c1-18-14-30(19(2)16-31)27(32)26-25(22-12-8-9-13-23(22)29(26)5)21-11-7-6-10-20(21)17-33-24(18)15-28(3)4/h6-13,18-19,24,31H,14-17H2,1-5H3/t18-,19-,24-/m1/s1
Standard InChI Key: WKBGSUAXJVLQSN-KHCICDEESA-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: 449.60 | Molecular Weight (Monoisotopic): 449.2678 | AlogP: 3.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.94 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 3.21 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.66 | Np Likeness Score: 0.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):