| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3207479
Max Phase: Preclinical
Molecular Formula: C21H28N2O4S2
Molecular Weight: 436.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN2/C(=N/C(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1
Standard InChI: InChI=1S/C21H28N2O4S2/c1-27-17-9-6-16(7-10-17)12-23-18-13-29(25,26)14-19(18)28-21(23)22-20(24)11-8-15-4-2-3-5-15/h6-7,9-10,15,18-19H,2-5,8,11-14H2,1H3/b22-21-
Standard InChI Key: QIWFPZMUFVXVJK-DQRAZIAOSA-N
Associated Targets(non-human)
Heat shock factor protein 1 5445 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: 436.60 | Molecular Weight (Monoisotopic): 436.1490 | AlogP: 3.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.40 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):