| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5173238
Max Phase: Preclinical
Molecular Formula: C28H30N6O
Molecular Weight: 466.59
Associated Items:
Representations
Canonical SMILES: C1=CC2c3ccccc3NC2C(CNCCOCCNCc2nccc3c2[nH]c2ccccc23)=N1
Standard InChI: InChI=1S/C28H30N6O/c1-3-7-23-19(5-1)21-9-11-31-25(27(21)33-23)17-29-13-15-35-16-14-30-18-26-28-22(10-12-32-26)20-6-2-4-8-24(20)34-28/h1-12,21,27,29-30,33-34H,13-18H2
Standard InChI Key: NKBDEYRYICLVHS-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H1299 3248 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: 466.59 | Molecular Weight (Monoisotopic): 466.2481 | AlogP: 3.96 | #Rotatable Bonds: 10 |
| Polar Surface Area: 86.36 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.95 | CX Basic pKa: 8.50 | CX LogP: 2.45 | CX LogD: 0.73 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -0.02 |
References
| 1. Aaghaz S, Sharma K, Jain R, Kamal A.. (2021) β-Carbolines as potential anticancer agents., 216 [PMID:33684825] [10.1016/j.ejmech.2021.113321] |
Source
Source(1):