ID: ALA5220552
Chembl Id: CHEMBL5220552
PubChem CID: 168299087
Max Phase: Preclinical
Molecular Formula: C19H20N4O
Molecular Weight: 320.40
Associated Items:
Canonical SMILES: CCCCn1ccn2c(-c3ccc4[nH]ccc4c3)c(C)nc2c1=O
Standard InChI: InChI=1S/C19H20N4O/c1-3-4-9-22-10-11-23-17(13(2)21-18(23)19(22)24)15-5-6-16-14(12-15)7-8-20-16/h5-8,10-12,20H,3-4,9H2,1-2H3
Standard InChI Key: ORMJFUKEVKSSGD-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: 320.40 | Molecular Weight (Monoisotopic): 320.1637 | AlogP: 3.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.52 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.05 |
| 1. Callis TB, Garrett TR, Montgomery AP, Danon JJ, Kassiou M.. (2022) Recent Scaffold Hopping Applications in Central Nervous System Drug Discovery., 65 (20.0): [PMID:36206553] [10.1021/acs.jmedchem.2c00969] |
Source(1):
