| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281478
Max Phase: Preclinical
Molecular Formula: C15H10N2O3
Molecular Weight: 266.26
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1c1c(O)cnc3ccc(=O)n2c31
Standard InChI: InChI=1S/C15H10N2O3/c1-20-11-4-2-3-9-13(11)14-10(18)7-16-8-5-6-12(19)17(9)15(8)14/h2-7,18H,1H3
Standard InChI Key: PGCMCHVRXMXNSW-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
Molecule Features
| 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 |
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: 266.26 | Molecular Weight (Monoisotopic): 266.0691 | AlogP: 2.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.51 | CX Basic pKa: 4.46 | CX LogP: 1.35 | CX LogD: 1.32 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: 0.21 |
References
| 1. Luo B, Song X.. (2021) A comprehensive overview of β-carbolines and its derivatives as anticancer agents., 224 [PMID:34332400] [10.1016/j.ejmech.2021.113688] |
Source
Source(1):