ID: ALA4453912
Chembl Id: CHEMBL4453912
PubChem CID: 142469941
Max Phase: Preclinical
Molecular Formula: C12H11N5O3
Molecular Weight: 273.25
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ccc2c(=O)n(C3CCC(=O)NC3=O)nnc2c1
Standard InChI: InChI=1S/C12H11N5O3/c13-6-1-2-7-8(5-6)15-16-17(12(7)20)9-3-4-10(18)14-11(9)19/h1-2,5,9H,3-4,13H2,(H,14,18,19)
Standard InChI Key: SPBMEUGIUHPHER-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 273.25 | Molecular Weight (Monoisotopic): 273.0862 | AlogP: -0.65 | #Rotatable Bonds: 1 |
| Polar Surface Area: 119.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.59 | CX Basic pKa: 2.06 | CX LogP: 0.28 | CX LogD: 0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.53 | Np Likeness Score: -0.88 |
| 1. Kim SA, Go A, Jo SH, Park SJ, Jeon YU, Kim JE, Lee HK, Park CH, Lee CO, Park SG, Kim P, Park BC, Cho SY, Kim S, Ha JD, Kim JH, Hwang JY.. (2019) A novel cereblon modulator for targeted protein degradation., 166 [PMID:30684871] [10.1016/j.ejmech.2019.01.023] |
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