| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4516967
Max Phase: Preclinical
Molecular Formula: C33H44N4O8
Molecular Weight: 624.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)NCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Standard InChI: InChI=1S/C33H44N4O8/c38-27-5-4-26(30(40)36-27)37-31(41)24-2-1-3-25(29(24)32(37)42)34-6-8-43-10-12-45-13-11-44-9-7-35-28(39)20-33-17-21-14-22(18-33)16-23(15-21)19-33/h1-3,21-23,26,34H,4-20H2,(H,35,39)(H,36,38,40)
Standard InChI Key: HIGNLENJNGHQRT-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: 624.74 | Molecular Weight (Monoisotopic): 624.3159 | AlogP: 2.27 | #Rotatable Bonds: 16 |
| Polar Surface Area: 152.37 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 1.29 | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.19 | Np Likeness Score: -0.64 |
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):