| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286952
Max Phase: Preclinical
Molecular Formula: C15H14N2O3
Molecular Weight: 270.29
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2c([nH]c3ccccc32)c([C@H](C)O)n1
Standard InChI: InChI=1S/C15H14N2O3/c1-8(18)13-14-10(7-12(17-13)15(19)20-2)9-5-3-4-6-11(9)16-14/h3-8,16,18H,1-2H3/t8-/m0/s1
Standard InChI Key: NEDDJLBVOBPXID-QMMMGPOBSA-N
Associated Targets(Human)
NCI-H187 598 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: 270.29 | Molecular Weight (Monoisotopic): 270.1004 | AlogP: 2.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.21 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.61 | CX Basic pKa: 1.68 | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: 0.45 |
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):