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ID: ALA5093787
Max Phase: Preclinical
Molecular Formula: C19H26N2O2
Molecular Weight: 314.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C#Cc1ccc(N[C@H]2CC[C@H](O)CC2)c(C(N)=O)c1
Standard InChI: InChI=1S/C19H26N2O2/c1-19(2,3)11-10-13-4-9-17(16(12-13)18(20)23)21-14-5-7-15(22)8-6-14/h4,9,12,14-15,21-22H,5-8H2,1-3H3,(H2,20,23)/t14-,15-
Standard InChI Key: IKFBQHGPTKWOJB-SHTZXODSSA-N
Associated Targets(Human)
Heat shock protein HSP 90-alpha 4115 Activities
Associated Targets(non-human)
Heat shock protein 90 beta 139 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: Unknown | 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 |
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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: 314.43 | Molecular Weight (Monoisotopic): 314.1994 | AlogP: 2.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.31 | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.46 |
References
| 1. Xu S, Guo A, Chen NN, Dai W, Yang HA, Xie W, Wang M, You QD, Xu XL.. (2021) Design and synthesis of Grp94 selective inhibitors based on Phe199 induced fit mechanism and their anti-inflammatory effects., 223 [PMID:34174740] [10.1016/j.ejmech.2021.113604] |
Source
Source(1):