| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1877432
Max Phase: Preclinical
Molecular Formula: C29H22N2O2S
Molecular Weight: 462.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(C(N)=O)cc4)ccc3n2C)cc1
Standard InChI: InChI=1S/C29H22N2O2S/c1-31-27-14-10-23(20-4-6-22(7-5-20)29(30)32)17-26(27)25(13-3-19-15-16-34-18-19)28(31)21-8-11-24(33-2)12-9-21/h4-12,14-18H,1-2H3,(H2,30,32)
Standard InChI Key: PHIBWBXSTIGLIN-UHFFFAOYSA-N
Associated Targets(Human)
Geminin 128009 Activities
Ataxin-2 54410 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trace amine-associated receptor 1 1397 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 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: 462.57 | Molecular Weight (Monoisotopic): 462.1402 | AlogP: 6.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.10 | CX LogD: 6.10 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -0.87 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):