| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4764108
Max Phase: Preclinical
Molecular Formula: C47H57N9O7S
Molecular Weight: 892.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(N2CC[C@@H](OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)[C@H](C)C2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
Standard InChI: InChI=1S/C47H57N9O7S/c1-27-23-55(32-15-16-36(40(21-32)62-7)52-44(59)37-10-8-9-34(51-37)35-17-19-49-54-35)20-18-39(27)63-25-41(58)53-43(47(4,5)6)46(61)56-24-33(57)22-38(56)45(60)50-28(2)30-11-13-31(14-12-30)42-29(3)48-26-64-42/h8-17,19,21,26-28,33,38-39,43,57H,18,20,22-25H2,1-7H3,(H,49,54)(H,50,60)(H,52,59)(H,53,58)/t27-,28+,33-,38+,39-,43-/m1/s1
Standard InChI Key: GHFASOYKYKNVGE-YLSOEQEJSA-N
Associated Targets(Human)
VHL/IRAK1 29 Activities
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: 892.10 | Molecular Weight (Monoisotopic): 891.4102 | AlogP: 5.77 | #Rotatable Bonds: 14 |
| Polar Surface Area: 204.00 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 5 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.39 | CX Basic pKa: 3.89 | CX LogP: 3.67 | CX LogD: 3.66 |
| Aromatic Rings: 5 | Heavy Atoms: 64 | QED Weighted: 0.09 | Np Likeness Score: -1.01 |
References
| 1. Kargbo RB. (2021) Targeting IRAK1 for Degradation with PROTACs., 12 (6.0): [PMID:34141074] [10.1021/acsmedchemlett.1c00244] |
Source
Source(1):