| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4470968
Max Phase: Preclinical
Molecular Formula: C42H52ClN9O3S
Molecular Weight: 798.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCN1CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC1)c1nnc(C)n1-2
Standard InChI: InChI=1S/C42H52ClN9O3S/c1-27-28(2)56-42-38(27)39(30-10-12-31(43)13-11-30)46-35(40-49-48-29(3)52(40)42)26-37(54)44-20-8-6-4-5-7-9-21-50-22-24-51(25-23-50)33-16-14-32(15-17-33)45-34-18-19-36(53)47-41(34)55/h10-17,34-35,45H,4-9,18-26H2,1-3H3,(H,44,54)(H,47,53,55)/t34?,35-/m0/s1
Standard InChI Key: KAFZWFVFEFZAKD-HTIIIDOHSA-N
Associated Targets(Human)
Protein cereblon 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: 798.46 | Molecular Weight (Monoisotopic): 797.3602 | AlogP: 6.69 | #Rotatable Bonds: 15 |
| Polar Surface Area: 136.85 | Molecular Species: BASE | HBA: 11 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.62 | CX Basic pKa: 8.64 | CX LogP: 6.16 | CX LogD: 4.89 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.09 | Np Likeness Score: -1.12 |
References
| 1. Kargbo RB.. (2019) PROTAC Molecules for the Treatment of Autoimmune Disorders., 10 (3): [PMID:30891126] [10.1021/acsmedchemlett.9b00042] |
Source
Source(1):