ID: ALA5267719
Chembl Id: CHEMBL5267719
Max Phase: Preclinical
Molecular Formula: C16H18N2O2
Molecular Weight: 270.33
Associated Items:
Canonical SMILES: Cc1cc(=O)n(C)c2cc(N3CCCCC3=O)ccc12
Standard InChI: InChI=1S/C16H18N2O2/c1-11-9-16(20)17(2)14-10-12(6-7-13(11)14)18-8-4-3-5-15(18)19/h6-7,9-10H,3-5,8H2,1-2H3
Standard InChI Key: TVJZEYRKRPKMHK-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: 270.33 | Molecular Weight (Monoisotopic): 270.1368 | AlogP: 2.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.31 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -1.06 |
| 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):
