| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2132700
Max Phase: Preclinical
Molecular Formula: C34H33ClN2O6S2
Molecular Weight: 665.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccccc2)C(=O)C[C@@H](c2cccc(Cl)c2)N3S(=O)(=O)c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C34H33ClN2O6S2/c1-23-11-17-29(18-12-23)45(41,42)37-32(25-7-6-8-26(35)19-25)21-34(38)30-22-36(44(39,40)28-9-4-3-5-10-28)31(20-33(30)37)24-13-15-27(43-2)16-14-24/h3-19,30-33H,20-22H2,1-2H3/t30-,31+,32+,33+/m1/s1
Standard InChI Key: PTFUANNVOBDOTK-GJBCSVNNSA-N
Associated Targets(Human)
Photoreceptor-specific nuclear receptor 502 Activities
Ataxin-2 54410 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Alpha trans-inducing protein (VP16) 945 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 665.23 | Molecular Weight (Monoisotopic): 664.1469 | AlogP: 6.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.29 | CX LogD: 6.29 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.23 | Np Likeness Score: -0.68 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):