ID: ALA5279678
Chembl Id: CHEMBL5279678
Max Phase: Preclinical
Molecular Formula: C10H12N2O2
Molecular Weight: 192.22
Associated Items:
Canonical SMILES: Cn1cc2c(cc1=O)C(C)(C)C(=O)N2
Standard InChI: InChI=1S/C10H12N2O2/c1-10(2)6-4-8(13)12(3)5-7(6)11-9(10)14/h4-5H,1-3H3,(H,11,14)
Standard InChI Key: BZSARXBXZVYWAD-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: 192.22 | Molecular Weight (Monoisotopic): 192.0899 | AlogP: 0.61 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.59 | CX Basic pKa: ┄ | CX LogP: -0.29 | CX LogD: -0.29 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.65 | Np Likeness Score: -0.23 |
| 1. Vaidergorn MM, da Silva Emery F, Ganesan A.. (2021) From Hit Seeking to Magic Bullets: The Successful Union of Epigenetic and Fragment Based Drug Discovery (EPIDD + FBDD)., 64 (19.0): [PMID:34591474] [10.1021/acs.jmedchem.1c00787] |
Source(1):
