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(E)-1-(2,5-dimethylfuran-3-yl)-3-(1H-indol-3-yl)prop-2-en-1-one
ID: ALA2297202
Chembl Id: CHEMBL2297202
PubChem CID: 76327653
Max Phase: Preclinical
Molecular Formula: C17H15NO2
Molecular Weight: 265.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc(C(=O)/C=C/c2c[nH]c3ccccc23)c(C)o1
Standard InChI: InChI=1S/C17H15NO2/c1-11-9-15(12(2)20-11)17(19)8-7-13-10-18-16-6-4-3-5-14(13)16/h3-10,18H,1-2H3/b8-7+
Standard InChI Key: CGFYQEDCGXKKNU-BQYQJAHWSA-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 |
Calculated Properties
Molecular Weight: 265.31 | Molecular Weight (Monoisotopic): 265.1103 | AlogP: 4.27 | #Rotatable Bonds: 3 |
Polar Surface Area: 46.00 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.53 | CX LogD: 3.53 |
Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: -0.26 |
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] |