| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4440555
Max Phase: Preclinical
Molecular Formula: C33H44N4O7
Molecular Weight: 608.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)NCCCOCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Standard InChI: InChI=1S/C33H44N4O7/c38-27-7-6-26(30(40)36-27)37-31(41)24-4-1-5-25(29(24)32(37)42)34-8-2-10-43-12-13-44-11-3-9-35-28(39)20-33-17-21-14-22(18-33)16-23(15-21)19-33/h1,4-5,21-23,26,34H,2-3,6-20H2,(H,35,39)(H,36,38,40)
Standard InChI Key: OCEADRRXDVSTSC-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: 608.74 | Molecular Weight (Monoisotopic): 608.3210 | AlogP: 3.04 | #Rotatable Bonds: 15 |
| Polar Surface Area: 143.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 2.07 | CX LogP: 1.72 | CX LogD: 1.72 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.20 | 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):