| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5282062
Max Phase: Preclinical
Molecular Formula: C27H24N4O5
Molecular Weight: 484.51
Associated Items:
Representations
Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
Standard InChI: InChI=1S/C27H24N4O5/c28-20-5-1-2-6-21(20)29-25(33)17-10-8-16(9-11-17)15-36-23-7-3-4-18-19(23)14-31(27(18)35)22-12-13-24(32)30-26(22)34/h1-11,22H,12-15,28H2,(H,29,33)(H,30,32,34)
Standard InChI Key: RDQXAQYEABCNQH-UHFFFAOYSA-N
Associated Targets(Human)
MM1.S 1111 Activities
Histone deacetylase 3 3654 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: 484.51 | Molecular Weight (Monoisotopic): 484.1747 | AlogP: 2.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 130.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.61 | CX Basic pKa: 3.24 | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -0.46 |
References
| 1. Li D, Yu D, Li Y, Yang R.. (2022) A bibliometric analysis of PROTAC from 2001 to 2021., 244 [PMID:36274273] [10.1016/j.ejmech.2022.114838] |
Source
Source(1):