| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267429
Max Phase: Preclinical
Molecular Formula: C13H12N2O2
Molecular Weight: 228.25
Associated Items:
Representations
Canonical SMILES: C[C@H](O)c1nc(O)cc2c1[nH]c1ccccc12
Standard InChI: InChI=1S/C13H12N2O2/c1-7(16)12-13-9(6-11(17)15-12)8-4-2-3-5-10(8)14-13/h2-7,14,16H,1H3,(H,15,17)/t7-/m0/s1
Standard InChI Key: NMNFJSMUDNDVKE-ZETCQYMHSA-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: 228.25 | Molecular Weight (Monoisotopic): 228.0899 | AlogP: 2.48 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.05 | CX Basic pKa: 1.83 | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.60 | Np Likeness Score: 0.30 |
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):