| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4524299
Max Phase: Preclinical
Molecular Formula: C48H59N7O11S
Molecular Weight: 942.11
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2cc1C(N)=O
Standard InChI: InChI=1S/C48H59N7O11S/c1-29-42(67-28-52-29)31-10-8-30(9-11-31)24-50-45(60)38-21-34(56)26-55(38)47(61)43(48(2,3)4)54-41(58)14-16-64-18-20-65-19-17-63-15-6-7-32-25-51-46(66-27-33-12-13-40(57)53-33)36-23-39(62-5)37(44(49)59)22-35(32)36/h8-11,22-23,25,28,33-34,38,43,56H,12-21,24,26-27H2,1-5H3,(H2,49,59)(H,50,60)(H,53,57)(H,54,58)/t33-,34+,38-,43+/m0/s1
Standard InChI Key: HEUMLQGYGXEOHM-UPOJZSHJSA-N
Associated Targets(Human)
Interleukin-1 receptor-associated kinase 4 5917 Activities
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: 942.11 | Molecular Weight (Monoisotopic): 941.3993 | AlogP: 3.03 | #Rotatable Bonds: 21 |
| Polar Surface Area: 242.86 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.33 | CX Basic pKa: 2.65 | CX LogP: 1.05 | CX LogD: 1.05 |
| Aromatic Rings: 4 | Heavy Atoms: 67 | QED Weighted: 0.06 | Np Likeness Score: -0.48 |
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):