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(2E)-3-(Biphenyl-4-yl)-1-(thiophen-3-yl)prop-2-en-1-one
ID: ALA2297195
Chembl Id: CHEMBL2297195
PubChem CID: 76316739
Max Phase: Preclinical
Molecular Formula: C19H14OS
Molecular Weight: 290.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccsc1
Standard InChI: InChI=1S/C19H14OS/c20-19(18-12-13-21-14-18)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-14H/b11-8+
Standard InChI Key: LDHRIKKXIOZQEE-DHZHZOJOSA-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 |
|---|
Calculated Properties
| Molecular Weight: 290.39 | Molecular Weight (Monoisotopic): 290.0765 | AlogP: 5.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 17.07 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.32 | CX LogD: 5.32 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.47 | Np Likeness Score: -0.86 |
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] |
