| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648248
Max Phase: Preclinical
Molecular Formula: C26H28N6O2S
Molecular Weight: 488.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCCCC(=O)N1CCN(c2cc(Nc3ncc(/C=C/c4cccc(O)c4)s3)nc(C)n2)CC1
Standard InChI: InChI=1S/C26H28N6O2S/c1-3-4-5-9-25(34)32-14-12-31(13-15-32)24-17-23(28-19(2)29-24)30-26-27-18-22(35-26)11-10-20-7-6-8-21(33)16-20/h1,6-8,10-11,16-18,33H,4-5,9,12-15H2,2H3,(H,27,28,29,30)/b11-10+
Standard InChI Key: SOXJZAJGTXZZPD-ZHACJKMWSA-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: 488.62 | Molecular Weight (Monoisotopic): 488.1994 | AlogP: 4.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.48 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.87 | CX Basic pKa: 6.48 | CX LogP: 5.31 | CX LogD: 5.24 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: -1.32 |
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):