| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4642122
Max Phase: Preclinical
Molecular Formula: C26H27FN6OS
Molecular Weight: 490.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCCCC(=O)N1CCN(c2cc(Nc3ncc(/C=C/c4cccc(F)c4)s3)nc(C)n2)CC1
Standard InChI: InChI=1S/C26H27FN6OS/c1-3-4-5-9-25(34)33-14-12-32(13-15-33)24-17-23(29-19(2)30-24)31-26-28-18-22(35-26)11-10-20-7-6-8-21(27)16-20/h1,6-8,10-11,16-18H,4-5,9,12-15H2,2H3,(H,28,29,30,31)/b11-10+
Standard InChI Key: NRAMCQQQJOMLHN-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: 490.61 | Molecular Weight (Monoisotopic): 490.1951 | AlogP: 4.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.83 | CX Basic pKa: 6.49 | CX LogP: 5.74 | CX LogD: 5.68 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: -1.79 |
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):