| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4544710
Max Phase: Preclinical
Molecular Formula: C13H9ClN2O3S
Molecular Weight: 308.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC(NC(=O)c2sc3ccccc3c2Cl)C(=O)N1
Standard InChI: InChI=1S/C13H9ClN2O3S/c14-10-6-3-1-2-4-8(6)20-11(10)13(19)15-7-5-9(17)16-12(7)18/h1-4,7H,5H2,(H,15,19)(H,16,17,18)
Standard InChI Key: DUHXPFVQMXLGOK-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: 308.75 | Molecular Weight (Monoisotopic): 308.0022 | AlogP: 1.70 | #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: 9.34 | CX Basic pKa: | CX LogP: 1.47 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -1.39 |
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):