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ID: ALA2297194
Max Phase: Preclinical
Molecular Formula: C14H12O2S
Molecular Weight: 244.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccsc2)cc1
Standard InChI: InChI=1S/C14H12O2S/c1-16-13-5-2-11(3-6-13)4-7-14(15)12-8-9-17-10-12/h2-10H,1H3/b7-4+
Standard InChI Key: KUVRNQACLXFTDH-QPJJXVBHSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 244.31 | Molecular Weight (Monoisotopic): 244.0558 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.61 | Np Likeness Score: -0.95 |
References
| 1. Raj CGD, Sarojini BK, Hegde S, Sreenivasa S, Ravikumar YS, Bhanuprakash V, Revanaiah Y, Ragavendra R. (2013) In vitro biological activities of new heterocyclic chalcone derivatives, 22 (5): [10.1007/s00044-012-0193-9] |
