ID: ALA4451173
Chembl Id: CHEMBL4451173
PubChem CID: 155521563
Max Phase: Preclinical
Molecular Formula: C11H8N4O7
Molecular Weight: 308.21
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1CC(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=O)N1
Standard InChI: InChI=1S/C11H8N4O7/c16-9-4-8(11(18)13-9)12-10(17)5-1-6(14(19)20)3-7(2-5)15(21)22/h1-3,8H,4H2,(H,12,17)(H,13,16,18)
Standard InChI Key: CMIYQSITXFRVRF-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: 308.21 | Molecular Weight (Monoisotopic): 308.0393 | AlogP: -0.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 161.55 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.19 | CX Basic pKa: ┄ | CX LogP: -0.26 | CX LogD: -0.27 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.44 | Np Likeness Score: -0.84 |
| 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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