ID: ALA3787434
Chembl Id: CHEMBL3787434
PubChem CID: 127031596
Max Phase: Preclinical
Molecular Formula: C19H25N3O
Molecular Weight: 311.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCOc1nc(-c2ccccc2)nc2c1CCCC2
Standard InChI: InChI=1S/C19H25N3O/c1-22(2)13-8-14-23-19-16-11-6-7-12-17(16)20-18(21-19)15-9-4-3-5-10-15/h3-5,9-10H,6-8,11-14H2,1-2H3
Standard InChI Key: COEAUKQAMJEJON-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: 311.43 | Molecular Weight (Monoisotopic): 311.1998 | AlogP: 3.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.25 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.26 | CX LogP: 4.20 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -1.29 |
| 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] |
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