| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649214
Max Phase: Preclinical
Molecular Formula: C20H25N3O
Molecular Weight: 323.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1
Standard InChI: InChI=1S/C20H25N3O/c1-15-12-16(2)14-17(13-15)20(24)21-18-4-6-19(7-5-18)23-10-8-22(3)9-11-23/h4-7,12-14H,8-11H2,1-3H3,(H,21,24)
Standard InChI Key: WNIBDENBSMAVCB-UHFFFAOYSA-N
Associated Targets(Human)
NAD-dependent protein deacetylase sirtuin-6 671 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 323.44 | Molecular Weight (Monoisotopic): 323.1998 | AlogP: 3.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.58 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.86 | CX LogP: 4.05 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.94 | Np Likeness Score: -1.61 |
References
| 1. Sun W, Chen X, Huang S, Li W, Tian C, Yang S, Li L.. (2020) Discovery of 5-(4-methylpiperazin-1-yl)-2-nitroaniline derivatives as a new class of SIRT6 inhibitors., 30 (16): [PMID:32631504] [10.1016/j.bmcl.2020.127215] |
Source
Source(1):