| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4445579
Max Phase: Preclinical
Molecular Formula: C41H45N5O9
Molecular Weight: 751.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCCCCCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2cc1C(N)=O
Standard InChI: InChI=1S/C41H45N5O9/c1-53-33-22-29-28(21-30(33)37(42)49)25(23-43-39(29)55-24-26-16-18-34(47)44-26)13-10-8-6-4-2-3-5-7-9-11-20-54-32-15-12-14-27-36(32)41(52)46(40(27)51)31-17-19-35(48)45-38(31)50/h12,14-15,21-23,26,31H,2-9,11,16-20,24H2,1H3,(H2,42,49)(H,44,47)(H,45,48,50)/t26-,31?/m0/s1
Standard InChI Key: POTNHTDKTOIKCT-PAMMARIWSA-N
Associated Targets(Human)
Protein cereblon/IRAK4 80 Activities
Interleukin-1 receptor-associated kinase 4 5917 Activities
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Interleukin-1 receptor-associated kinase 1 1749 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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VHL/IRAK4 32 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: 751.84 | Molecular Weight (Monoisotopic): 751.3217 | AlogP: 4.34 | #Rotatable Bonds: 17 |
| Polar Surface Area: 196.32 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.57 | CX Basic pKa: 2.45 | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 3 | Heavy Atoms: 55 | QED Weighted: 0.10 | Np Likeness Score: -0.18 |
References
| 1. Nunes J, McGonagle GA, Eden J, Kiritharan G, Touzet M, Lewell X, Emery J, Eidam H, Harling JD, Anderson NA.. (2019) Targeting IRAK4 for Degradation with PROTACs., 10 (7): [PMID:31312412] [10.1021/acsmedchemlett.9b00219] |
Source
Source(1):