| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4440626
Max Phase: Preclinical
Molecular Formula: C31H44N4O9
Molecular Weight: 616.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)CCC(=O)NCCCOCCCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Standard InChI: InChI=1S/C31H44N4O9/c1-31(2,3)44-26(38)14-13-24(36)33-16-8-20-43-18-5-4-17-42-19-7-15-32-22-10-6-9-21-27(22)30(41)35(29(21)40)23-11-12-25(37)34-28(23)39/h6,9-10,23,32H,4-5,7-8,11-20H2,1-3H3,(H,33,36)(H,34,37,39)
Standard InChI Key: NPPHYMUCHROYQC-UHFFFAOYSA-N
Associated Targets(Human)
Cereblon/Ikaros 139 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: 616.71 | Molecular Weight (Monoisotopic): 616.3108 | AlogP: 2.33 | #Rotatable Bonds: 18 |
| Polar Surface Area: 169.44 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 2.08 | CX LogP: 0.79 | CX LogD: 0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.13 | Np Likeness Score: -0.58 |
References
| 1. Steinebach C, Sosič I, Lindner S, Bricelj A, Kohl F, Ng YLD, Monschke M, Wagner KG, Krönke J, Gütschow M.. (2019) A MedChem toolbox for cereblon-directed PROTACs., 10 (6): [PMID:31304001] [10.1039/C9MD00185A] |
Source
Source(1):