ID: ALA4455877
Chembl Id: CHEMBL4455877
PubChem CID: 155525121
Max Phase: Preclinical
Molecular Formula: C12H9N3O4
Molecular Weight: 259.22
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ccc2c(c1)C(=O)N(C1CC(=O)NC1=O)C2=O
Standard InChI: InChI=1S/C12H9N3O4/c13-5-1-2-6-7(3-5)12(19)15(11(6)18)8-4-9(16)14-10(8)17/h1-3,8H,4,13H2,(H,14,16,17)
Standard InChI Key: ZQAUOFWDVHCTPN-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: 259.22 | Molecular Weight (Monoisotopic): 259.0593 | AlogP: -0.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 109.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.17 | CX Basic pKa: 2.06 | CX LogP: -1.10 | CX LogD: -1.11 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.51 | Np Likeness Score: -0.27 |
| 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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