| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4868715
Max Phase: Preclinical
Molecular Formula: C22H19N3
Molecular Weight: 325.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2ccc(-c3cn(C)c4ccccc34)[nH]2)c2ccccc21
Standard InChI: InChI=1S/C22H19N3/c1-24-13-17(15-7-3-5-9-21(15)24)19-11-12-20(23-19)18-14-25(2)22-10-6-4-8-16(18)22/h3-14,23H,1-2H3
Standard InChI Key: HZCUGMFCQXSLTN-UHFFFAOYSA-N
Associated Targets(Human)
Panel (12 tumour cell lines) (42 Activities)
Molecule Features
| 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 |
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: 325.42 | Molecular Weight (Monoisotopic): 325.1579 | AlogP: 5.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 25.65 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 5 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -0.37 |
References
| 1. Zhou S, Huang G, Chen G.. (2021) Synthesis and anti-tumor activity of marine alkaloids., 41 [PMID:33831559] [10.1016/j.bmcl.2021.128009] |
Source
Source(1):