ID: ALA3786949
Chembl Id: CHEMBL3786949
PubChem CID: 127031323
Max Phase: Preclinical
Molecular Formula: C22H27N3O2
Molecular Weight: 365.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CCN(CCCOc2nc(-c3ccccc3)nc3c2CCCC3)CC1
Standard InChI: InChI=1S/C22H27N3O2/c26-18-11-14-25(15-12-18)13-6-16-27-22-19-9-4-5-10-20(19)23-21(24-22)17-7-2-1-3-8-17/h1-3,7-8H,4-6,9-16H2
Standard InChI Key: OXFPVZBBMNRXHD-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: Small molecule | 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: 365.48 | Molecular Weight (Monoisotopic): 365.2103 | AlogP: 3.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.46 | CX LogP: 4.25 | CX LogD: 4.20 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -1.23 |
| 1. Lan Y, Songyang Y, Zhang L, Peng Y, Song J.. (2016) Synthesis and biological evaluation of novel 6,7-dihydro-5H-cyclopenta[d]pyrimidine and 5,6,7,8-tetrahydroquinazoline derivatives as sigma-1 (σ1) receptor antagonists for the treatment of pain., 26 (8): [PMID:26947609] [10.1016/j.bmcl.2016.02.077] |
Source(1):
