ID: ALA4581801
Chembl Id: CHEMBL4581801
PubChem CID: 86178242
Max Phase: Preclinical
Molecular Formula: C12H12N2O3
Molecular Weight: 232.24
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1CC(NC(=O)Cc2ccccc2)C(=O)N1
Standard InChI: InChI=1S/C12H12N2O3/c15-10(6-8-4-2-1-3-5-8)13-9-7-11(16)14-12(9)17/h1-5,9H,6-7H2,(H,13,15)(H,14,16,17)
Standard InChI Key: ZTMDMWMWWGOUHX-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 232.24 | Molecular Weight (Monoisotopic): 232.0848 | AlogP: -0.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.19 | CX Basic pKa: ┄ | CX LogP: -0.16 | CX LogD: -0.17 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: -0.48 |
| 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] |
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