| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4642634
Max Phase: Preclinical
Molecular Formula: C27H30N6O2S
Molecular Weight: 502.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCCCC(=O)N1CCN(c2cc(Nc3ncc(/C=C/c4cccc(OC)c4)s3)nc(C)n2)CC1
Standard InChI: InChI=1S/C27H30N6O2S/c1-4-5-6-10-26(34)33-15-13-32(14-16-33)25-18-24(29-20(2)30-25)31-27-28-19-23(36-27)12-11-21-8-7-9-22(17-21)35-3/h1,7-9,11-12,17-19H,5-6,10,13-16H2,2-3H3,(H,28,29,30,31)/b12-11+
Standard InChI Key: CXUCSGMCTDBENO-VAWYXSNFSA-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: 502.64 | Molecular Weight (Monoisotopic): 502.2151 | AlogP: 4.62 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.48 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.83 | CX Basic pKa: 6.49 | CX LogP: 5.39 | CX LogD: 5.34 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.34 | Np Likeness Score: -1.52 |
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):