| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282664
Max Phase: Preclinical
Molecular Formula: C19H17Cl2N3O2S
Molecular Weight: 422.34
Associated Items:
Representations
Canonical SMILES: COc1ccc(NCC(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1
Standard InChI: InChI=1S/C19H17Cl2N3O2S/c1-26-14-5-3-13(4-6-14)22-11-18(25)24-19-23-10-15(27-19)8-12-2-7-16(20)17(21)9-12/h2-7,9-10,22H,8,11H2,1H3,(H,23,24,25)
Standard InChI Key: VLFDRAKHPQYJGI-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock protein HSP 90-alpha 4115 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 422.34 | Molecular Weight (Monoisotopic): 421.0419 | AlogP: 5.10 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.87 | CX Basic pKa: 3.50 | CX LogP: 4.98 | CX LogD: 4.86 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -2.01 |
References
| 1. Amatya E, Blagg BSJ.. (2023) Recent advances toward the development of Hsp90 C-terminal inhibitors., 80 [PMID:36549397] [10.1016/j.bmcl.2022.129111] |
Source
Source(1):