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ID: ALA5220579
Max Phase: Preclinical
Molecular Formula: C23H19NO4S
Molecular Weight: 405.48
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(O)c(Sc2ccc3c(c2)OCCO3)c1)N1Cc2ccccc2C1
Standard InChI: InChI=1S/C23H19NO4S/c25-19-7-5-15(23(26)24-13-16-3-1-2-4-17(16)14-24)11-22(19)29-18-6-8-20-21(12-18)28-10-9-27-20/h1-8,11-12,25H,9-10,13-14H2
Standard InChI Key: GNTZGEZCMHJEGG-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock protein HSP 90-alpha 4115 Activities
Heat shock protein HSP 90-beta 1689 Activities
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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 |
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Properties
| Molecular Weight: 405.48 | Molecular Weight (Monoisotopic): 405.1035 | AlogP: 4.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: | CX LogP: 4.15 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -0.97 |
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):