| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275837
Chembl Id: CHEMBL5275837
Max Phase: Preclinical
Molecular Formula: C17H12N2O3
Molecular Weight: 292.29
Associated Items:
Names and Identifiers
Canonical SMILES: O=C1N=C2Oc3ccccc3CC2C(=O)N1c1ccccc1
Standard InChI: InChI=1S/C17H12N2O3/c20-16-13-10-11-6-4-5-9-14(11)22-15(13)18-17(21)19(16)12-7-2-1-3-8-12/h1-9,13H,10H2
Standard InChI Key: KIZSBMFOVIAQKN-UHFFFAOYSA-N
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: 292.29 | Molecular Weight (Monoisotopic): 292.0848 | AlogP: 2.80 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.97 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -0.45 |
References
| 1. Elattar KM, El-Khateeb AY, Hamed SE.. (2022) Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs., 13 (5.0): [PMID:35694689] [10.1039/d2md00076h] |
Source
Source(1):