| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208626
Max Phase: Preclinical
Molecular Formula: C12H14N4O2
Molecular Weight: 246.27
Associated Items:
Representations
Canonical SMILES: O=C(O)C1CCCN(c2ncnc3[nH]ccc23)C1
Standard InChI: InChI=1S/C12H14N4O2/c17-12(18)8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6H2,(H,17,18)(H,13,14,15)
Standard InChI Key: WWNAKDRFVWZIMY-UHFFFAOYSA-N
Associated Targets(Human)
ADP-ribose glycohydrolase MACROD2 6 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| 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: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.18 | CX Basic pKa: 6.46 | CX LogP: -0.73 | CX LogD: -0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -1.18 |
References
| 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] |
Source
Source(1):