| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5188033
Max Phase: Preclinical
Molecular Formula: C22H24N2O3
Molecular Weight: 364.45
Associated Items:
Representations
Canonical SMILES: C=C1C=C[C@@]23CC[C@@]45C(C2)[C@]4(CCN13)c1cc(OC)ccc1N5C(=O)OC
Standard InChI: InChI=1S/C22H24N2O3/c1-14-6-7-20-8-9-22-18(13-20)21(22,10-11-23(14)20)16-12-15(26-2)4-5-17(16)24(22)19(25)27-3/h4-7,12,18H,1,8-11,13H2,2-3H3/t18?,20-,21+,22-/m1/s1
Standard InChI Key: JTAZFTRBFNGIFQ-ZXJUBJKJSA-N
Associated Targets(non-human)
B16 5829 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 364.45 | Molecular Weight (Monoisotopic): 364.1787 | AlogP: 3.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.01 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.18 | CX LogP: 2.40 | CX LogD: -0.31 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: 1.39 |
References
| 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
Source(1):