| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4582179
Max Phase: Preclinical
Molecular Formula: C56H76N8O8
Molecular Weight: 989.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCCCCC#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/C56H76N8O8/c1-36(58-2)53(68)63-51(38-21-14-12-15-22-38)56(70)64-34-41(30-47(64)54(69)62-46-26-19-24-37-20-17-18-25-42(37)46)61-49(65)27-16-11-9-7-5-4-6-8-10-13-23-39-33-59-55(72-35-40-28-29-50(66)60-40)44-32-48(71-3)45(52(57)67)31-43(39)44/h17-18,20,25,31-33,36,38,40-41,46-47,51,58H,4-12,14-16,19,21-22,24,26-30,34-35H2,1-3H3,(H2,57,67)(H,60,66)(H,61,65)(H,62,69)(H,63,68)/t36-,40-,41-,46+,47-,51-/m0/s1
Standard InChI Key: CVFKSFVSLDSCBQ-ROZMQCGGSA-N
Associated Targets(Human)
E3 ubiquitin-protein ligase XIAP/IRAK4 2 Activities
Interleukin-1 receptor-associated kinase 4 5917 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Interleukin-1 receptor-associated kinase 1 1749 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
VHL/IRAK4 32 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 989.27 | Molecular Weight (Monoisotopic): 988.5786 | AlogP: 6.20 | #Rotatable Bonds: 23 |
| Polar Surface Area: 223.18 | Molecular Species: BASE | HBA: 10 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 12.32 | CX Basic pKa: 8.60 | CX LogP: 6.02 | CX LogD: 4.80 |
| Aromatic Rings: 3 | Heavy Atoms: 72 | QED Weighted: 0.05 | Np Likeness Score: -0.35 |
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):