ID: ALA5205107
Chembl Id: CHEMBL5205107
PubChem CID: 18008416
Max Phase: Preclinical
Molecular Formula: C12H14N4O2
Molecular Weight: 246.27
Associated Items:
Canonical SMILES: O=C(O)C1CCN(c2ncnc3[nH]ccc23)CC1
Standard InChI: InChI=1S/C12H14N4O2/c17-12(18)8-2-5-16(6-3-8)11-9-1-4-13-10(9)14-7-15-11/h1,4,7-8H,2-3,5-6H2,(H,17,18)(H,13,14,15)
Standard InChI Key: RUXSFWFRCSJWQK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 246.27 | Molecular Weight (Monoisotopic): 246.1117 | AlogP: 1.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.11 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.21 | CX Basic pKa: 7.46 | CX LogP: -0.88 | CX LogD: -1.14 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -1.06 |
| 1. Sherrill LM, Joya EE, Walker A, Roy A, Alhammad YM, Atobatele M, Wazir S, Abbas G, Keane P, Zhuo J, Leung AKL, Johnson DK, Lehtiö L, Fehr AR, Ferraris D.. (2022) Design, synthesis and evaluation of inhibitors of the SARS-CoV-2 nsp3 macrodomain., 67 [PMID:35597097] [10.1016/j.bmc.2022.116788] |
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