| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4443947
Max Phase: Preclinical
Molecular Formula: C53H70N8O11
Molecular Weight: 995.19
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCOCCOCCOCC#Cc2cnc(OC[C@@H]3CCC(=O)N3)c3cc(OC)c(C(N)=O)cc23)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
Standard InChI: InChI=1S/C53H70N8O11/c1-33(55-2)50(65)60-48(35-12-5-4-6-13-35)53(67)61-31-38(27-44(61)51(66)59-43-17-9-14-34-11-7-8-16-39(34)43)58-47(63)20-22-70-24-26-71-25-23-69-21-10-15-36-30-56-52(72-32-37-18-19-46(62)57-37)41-29-45(68-3)42(49(54)64)28-40(36)41/h7-8,11,16,28-30,33,35,37-38,43-44,48,55H,4-6,9,12-14,17-27,31-32H2,1-3H3,(H2,54,64)(H,57,62)(H,58,63)(H,59,66)(H,60,65)/t33-,37-,38-,43+,44-,48-/m0/s1
Standard InChI Key: OGZACTPFSVITBX-IHPDELBNSA-N
Associated Targets(Human)
E3 ubiquitin-protein ligase XIAP/IRAK4 2 Activities
Interleukin-1 receptor-associated kinase 4 5917 Activities
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Interleukin-1 receptor-associated kinase 1 1749 Activities
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VHL/IRAK4 32 Activities
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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 |
|---|
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: 995.19 | Molecular Weight (Monoisotopic): 994.5164 | AlogP: 2.74 | #Rotatable Bonds: 23 |
| Polar Surface Area: 250.87 | Molecular Species: BASE | HBA: 13 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.29 | CX Basic pKa: 8.60 | CX LogP: 1.88 | CX LogD: 0.66 |
| Aromatic Rings: 3 | Heavy Atoms: 72 | QED Weighted: 0.06 | Np Likeness Score: -0.53 |
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):