| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644131
Max Phase: Preclinical
Molecular Formula: C41H42ClN13O6S
Molecular Weight: 880.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCc3cn(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)CC2)n1
Standard InChI: InChI=1S/C41H42ClN13O6S/c1-23-6-3-9-27(42)36(23)49-38(59)30-21-44-41(62-30)47-31-20-32(46-24(2)45-31)52-16-18-53(19-17-52)34(57)11-4-7-25-22-54(51-50-25)15-14-43-28-10-5-8-26-35(28)40(61)55(39(26)60)29-12-13-33(56)48-37(29)58/h3,5-6,8-10,20-22,29,43H,4,7,11-19H2,1-2H3,(H,49,59)(H,48,56,58)(H,44,45,46,47)
Standard InChI Key: UDYKDIVYTSSTMR-UHFFFAOYSA-N
Associated Targets(Human)
Cereblon/BCR/ABL 220 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: 880.39 | Molecular Weight (Monoisotopic): 879.2790 | AlogP: 3.98 | #Rotatable Bonds: 14 |
| Polar Surface Area: 229.64 | Molecular Species: BASE | HBA: 16 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.49 | CX Basic pKa: 10.16 | CX LogP: 4.32 | CX LogD: 4.24 |
| Aromatic Rings: 5 | Heavy Atoms: 62 | QED Weighted: 0.12 | Np Likeness Score: -1.77 |
References
| 1. Yang Y, Gao H, Sun X, Sun Y, Qiu Y, Weng Q, Rao Y.. (2020) Global PROTAC Toolbox for Degrading BCR-ABL Overcomes Drug-Resistant Mutants and Adverse Effects., 63 (15): [PMID:32657579] [10.1021/acs.jmedchem.0c00967] |
Source
Source(1):