| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5220067
Max Phase: Preclinical
Molecular Formula: C23H24ClN3O4
Molecular Weight: 441.92
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)cc1)Nc1cc2ccc(OCCC3CCCCN3)cc2oc1=O
Standard InChI: InChI=1S/C23H24ClN3O4/c24-16-5-7-18(8-6-16)26-23(29)27-20-13-15-4-9-19(14-21(15)31-22(20)28)30-12-10-17-3-1-2-11-25-17/h4-9,13-14,17,25H,1-3,10-12H2,(H2,26,27,29)
Standard InChI Key: PJUNYLBDGWAJCV-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock protein HSP 90-alpha 4115 Activities
Heat shock protein HSP 90-beta 1689 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 441.92 | Molecular Weight (Monoisotopic): 441.1455 | AlogP: 5.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.60 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.83 | CX Basic pKa: 10.14 | CX LogP: 3.57 | CX LogD: 1.05 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -0.76 |
References
| 1. Yu J, Zhang C, Song C.. (2022) Pan- and isoform-specific inhibition of Hsp90: Design strategy and recent advances., 238 [PMID:35691175] [10.1016/j.ejmech.2022.114516] |
Source
Source(1):