| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4561295
Max Phase: Preclinical
Molecular Formula: C13H8Cl2N2O3S
Molecular Weight: 343.19
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC(NC(=O)c2sc3cccc(Cl)c3c2Cl)C(=O)N1
Standard InChI: InChI=1S/C13H8Cl2N2O3S/c14-5-2-1-3-7-9(5)10(15)11(21-7)13(20)16-6-4-8(18)17-12(6)19/h1-3,6H,4H2,(H,16,20)(H,17,18,19)
Standard InChI Key: GQJDFUNHZMFVSN-UHFFFAOYSA-N
Associated Targets(Human)
Cereblon/Casein kinase I alpha 35 Activities
Cereblon/Aiolos 164 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Cereblon isoform 4 52 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 343.19 | Molecular Weight (Monoisotopic): 341.9633 | AlogP: 2.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.39 | CX Basic pKa: | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: -1.32 |
References
| 1. Heim C, Pliatsika D, Mousavizadeh F, Bär K, Hernandez Alvarez B, Giannis A, Hartmann MD.. (2019) De-Novo Design of Cereblon (CRBN) Effectors Guided by Natural Hydrolysis Products of Thalidomide Derivatives., 62 (14): [PMID:31251063] [10.1021/acs.jmedchem.9b00454] |
Source
Source(1):