ID: ALA5270364
Chembl Id: CHEMBL5270364
Max Phase: Preclinical
Molecular Formula: C16H19N3O
Molecular Weight: 269.35
Associated Items:
Canonical SMILES: Cc1cc(=O)n(C2CCNCC2)nc1-c1ccccc1
Standard InChI: InChI=1S/C16H19N3O/c1-12-11-15(20)19(14-7-9-17-10-8-14)18-16(12)13-5-3-2-4-6-13/h2-6,11,14,17H,7-10H2,1H3
Standard InChI Key: TWZULJZXADJJPI-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: 269.35 | Molecular Weight (Monoisotopic): 269.1528 | AlogP: 2.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.92 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.02 | CX LogP: 1.62 | CX LogD: -0.91 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -0.78 |
| 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):
