ID: ALA5175146
Chembl Id: CHEMBL5175146
PubChem CID: 11395242
Max Phase: Preclinical
Molecular Formula: C26H36N2O
Molecular Weight: 392.59
Associated Items:
Canonical SMILES: C1=C\CCc2cc3c(o2)[C@@H]2N4CCCC/C=C\[C@H]4C[C@@]24CN(CCCC/1)CC[C@@H]34
Standard InChI: InChI=1S/C26H36N2O/c1-2-5-9-14-27-16-13-23-22-17-21(12-8-3-1)29-24(22)25-26(23,19-27)18-20-11-7-4-6-10-15-28(20)25/h1,3,7,11,17,20,23,25H,2,4-6,8-10,12-16,18-19H2/b3-1-,11-7-/t20-,23-,25-,26-/m0/s1
Standard InChI Key: VPRVZLLGJDUVDH-FKLLLFIRSA-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 |
|---|
| 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: Yes | 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: 392.59 | Molecular Weight (Monoisotopic): 392.2828 | AlogP: 5.60 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 19.62 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.84 | CX LogP: 4.73 | CX LogD: 1.94 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: 1.73 |
| 1. Lee S, Sperry J.. (2022) Isolation and biological activity of azocine and azocane alkaloids., 54 [PMID:34923389] [10.1016/j.bmc.2021.116560] |
Source(1):
