| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267930
Max Phase: Preclinical
Molecular Formula: C25H36Cl2F3N3O4
Molecular Weight: 497.56
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(CCN(C)C)N(C)C(CCN(C)C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1.Cl.Cl
Standard InChI: InChI=1S/C25H34F3N3O4.2ClH/c1-29(2)14-12-18-21(23(32)34-6)20(16-8-10-17(11-9-16)25(26,27)28)22(24(33)35-7)19(31(18)5)13-15-30(3)4;;/h8-11,20H,12-15H2,1-7H3;2*1H
Standard InChI Key: XWQSXVBFMUCWSR-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 |
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Properties
| Molecular Weight: 497.56 | Molecular Weight (Monoisotopic): 497.2501 | AlogP: 3.49 | #Rotatable Bonds: 9 |
| Polar Surface Area: 62.32 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.62 | CX LogP: 2.58 | CX LogD: -1.24 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.48 | Np Likeness Score: -0.47 |
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):