| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4520562
Max Phase: Preclinical
Molecular Formula: C35H48N4O7
Molecular Weight: 636.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)NCCCOCCCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Standard InChI: InChI=1S/C35H48N4O7/c40-29-9-8-28(32(42)38-29)39-33(43)26-6-3-7-27(31(26)34(39)44)36-10-4-14-45-12-1-2-13-46-15-5-11-37-30(41)22-35-19-23-16-24(20-35)18-25(17-23)21-35/h3,6-7,23-25,28,36H,1-2,4-5,8-22H2,(H,37,41)(H,38,40,42)
Standard InChI Key: MSLJXDFBVSZRMC-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: 636.79 | Molecular Weight (Monoisotopic): 636.3523 | AlogP: 3.82 | #Rotatable Bonds: 17 |
| 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: 2.08 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.17 | Np Likeness Score: -0.53 |
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):