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ID: ALA2297196
Max Phase: Preclinical
Molecular Formula: C15H11NOS
Molecular Weight: 253.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1c[nH]c2ccccc12)c1ccsc1
Standard InChI: InChI=1S/C15H11NOS/c17-15(12-7-8-18-10-12)6-5-11-9-16-14-4-2-1-3-13(11)14/h1-10,16H/b6-5+
Standard InChI Key: UINULTSEDXBSET-AATRIKPKSA-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: 253.33 | Molecular Weight (Monoisotopic): 253.0561 | AlogP: 4.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.86 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.55 | Np Likeness Score: -0.91 |
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] |
