| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2374001
Max Phase: Preclinical
Molecular Formula: C25H41NO7
Molecular Weight: 467.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34C5C[C@H]6[C@H](OC)C5[C@](O)(C[C@H]6OC)[C@@](O)(C(OC)C23)[C@H]14
Standard InChI: InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14?,15-,16+,17?,18+,19?,20?,21-,22+,23-,24+,25-/m1/s1
Standard InChI Key: YOTUXHIWBVZAJQ-CGCAAHHGSA-N
Associated Targets(Human)
TAR DNA-binding protein 43 40113 Activities
Molecule Features
| Natural Product: Yes | 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: 467.60 | Molecular Weight (Monoisotopic): 467.2883 | AlogP: 0.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.85 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.21 | CX Basic pKa: 9.47 | CX LogP: -1.44 | CX LogD: -3.50 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: 3.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):