ID: ALA4472234
Chembl Id: CHEMBL4472234
PubChem CID: 155535548
Max Phase: Preclinical
Molecular Formula: C13H18F3N3O6
Molecular Weight: 255.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)C(F)(F)F.O=C1CCC(NC(=O)OC[C@@H]2CCCN2)C(=O)N1
Standard InChI: InChI=1S/C11H17N3O4.C2HF3O2/c15-9-4-3-8(10(16)14-9)13-11(17)18-6-7-2-1-5-12-7;3-2(4,5)1(6)7/h7-8,12H,1-6H2,(H,13,17)(H,14,15,16);(H,6,7)/t7-,8?;/m0./s1
Standard InChI Key: BATUGRSDVQRCBD-JPPWUZRISA-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: 255.27 | Molecular Weight (Monoisotopic): 255.1219 | AlogP: -0.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.53 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.63 | CX Basic pKa: 10.27 | CX LogP: -1.16 | CX LogD: -3.72 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.58 | Np Likeness Score: 0.21 |
| 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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