| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281487
Chembl Id: CHEMBL5281487
Max Phase: Preclinical
Molecular Formula: C20H20N3+
Molecular Weight: 302.40
Associated Items:
Names and Identifiers
Canonical SMILES: C[n+]1c(CCc2c[nH]c3ccccc23)cc(N)c2ccccc21
Standard InChI: InChI=1S/C20H19N3/c1-23-15(12-18(21)17-7-3-5-9-20(17)23)11-10-14-13-22-19-8-4-2-6-16(14)19/h2-9,12-13,21-22H,10-11H2,1H3/p+1
Standard InChI Key: NUMPYUGVZZWAJS-UHFFFAOYSA-O
Alternative Forms
Associated Targets(Human)
SIRT1 Tchem NAD-dependent deacetylase sirtuin 1 (3505 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 |
|---|
Calculated Properties
| Molecular Weight: 302.40 | Molecular Weight (Monoisotopic): 302.1652 | AlogP: 3.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.69 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.95 | CX LogD: -0.95 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.56 | Np Likeness Score: 0.09 |
References
| 1. Chauhan M, Saxena A, Saha B.. (2021) An insight in anti-malarial potential of indole scaffold: A review., 218 [PMID:33823394] [10.1016/j.ejmech.2021.113400] |
Source
Source(1):