ID: ALA4563981
Chembl Id: CHEMBL4563981
PubChem CID: 59630053
Max Phase: Preclinical
Molecular Formula: C22H34N4O
Molecular Weight: 370.54
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cn1c(=O)n(CCCCN2CCN(C3CCCCC3)CC2)c2ccccc21
Standard InChI: InChI=1S/C22H34N4O/c1-23-20-11-5-6-12-21(20)26(22(23)27)14-8-7-13-24-15-17-25(18-16-24)19-9-3-2-4-10-19/h5-6,11-12,19H,2-4,7-10,13-18H2,1H3
Standard InChI Key: WSCMDSDVNPOTBT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Unknown | 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: 370.54 | Molecular Weight (Monoisotopic): 370.2733 | AlogP: 3.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 33.41 | Molecular Species: BASE | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.05 | CX LogP: 3.48 | CX LogD: 1.83 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -1.30 |
| 1. Intagliata S, Alsharif WF, Mesangeau C, Fazio N, Seminerio M, Xu YT, Matsumoto RR, McCurdy CR.. (2019) Benzimidazolone-based selective σ2 receptor ligands: Synthesis and pharmacological evaluation., 165 [PMID:30685525] [10.1016/j.ejmech.2019.01.019] |
Source(1):
