ID: ALA5178037
Max Phase: Preclinical
Molecular Formula: C11H11NO2S
Molecular Weight: 221.28
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)NC(=CC(C)=O)S2
Standard InChI: InChI=1S/C11H11NO2S/c1-7(13)5-11-12-9-6-8(14-2)3-4-10(9)15-11/h3-6,12H,1-2H3
Standard InChI Key: XYGZDCKYTOQIDI-UHFFFAOYSA-N
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: 221.28 | Molecular Weight (Monoisotopic): 221.0510 | AlogP: 2.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.52 | CX Basic pKa: | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.78 | Np Likeness Score: -0.29 |
References
| 1. Carrillo García C, Becker C, Forster M, Lohmann S, Freitag P, Laufer S, Sievers S, Fleischmann BK, Hesse M, Schade D.. (2022) High-Throughput Screening Platform in Postnatal Heart Cells and Chemical Probe Toolbox to Assess Cardiomyocyte Proliferation., 65 (2.0): [PMID:34818008] [10.1021/acs.jmedchem.1c01173] |
Source
Source(1):