ID: ALA4437150
Chembl Id: CHEMBL4437150
PubChem CID: 155512289
Max Phase: Preclinical
Molecular Formula: C9H12N2O3
Molecular Weight: 196.21
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)=CC(=O)NC1CC(=O)NC1=O
Standard InChI: InChI=1S/C9H12N2O3/c1-5(2)3-7(12)10-6-4-8(13)11-9(6)14/h3,6H,4H2,1-2H3,(H,10,12)(H,11,13,14)
Standard InChI Key: RSHQAELIOFFTCL-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: 196.21 | Molecular Weight (Monoisotopic): 196.0848 | AlogP: -0.52 | #Rotatable Bonds: 2 |
| 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: -0.61 | CX LogD: -0.62 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.46 | Np Likeness Score: 0.57 |
| 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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