| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790611
Max Phase: Preclinical
Molecular Formula: C46H54N10O8S
Molecular Weight: 907.07
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(N2CCN(C(=O)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)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
Standard InChI: InChI=1S/C46H54N10O8S/c1-27(29-10-12-30(13-11-29)40-28(2)47-26-65-40)49-43(60)37-23-32(57)24-56(37)44(61)41(46(3,4)5)52-39(58)25-64-45(62)55-20-18-54(19-21-55)31-14-15-35(38(22-31)63-6)51-42(59)36-9-7-8-33(50-36)34-16-17-48-53-34/h7-17,22,26-27,32,37,41,57H,18-21,23-25H2,1-6H3,(H,48,53)(H,49,60)(H,51,59)(H,52,58)/t27-,32+,37-,41+/m0/s1
Standard InChI Key: MWQAAQOVPMFJQP-KTOUKBDOSA-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: 907.07 | Molecular Weight (Monoisotopic): 906.3847 | AlogP: 4.79 | #Rotatable Bonds: 13 |
| Polar Surface Area: 224.31 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.39 | CX Basic pKa: 2.85 | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 5 | Heavy Atoms: 65 | QED Weighted: 0.11 | Np Likeness Score: -1.26 |
References
| 1. Kargbo RB. (2021) Targeting IRAK1 for Degradation with PROTACs., 12 (6.0): [PMID:34141074] [10.1021/acsmedchemlett.1c00244] |
Source
Source(1):