ID: ALA2297203
Chembl Id: CHEMBL2297203
PubChem CID: 76320460
Max Phase: Preclinical
Molecular Formula: C13H13NO2
Molecular Weight: 215.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C(=O)/C=C/c2ccc[nH]2)c(C)o1
Standard InChI: InChI=1S/C13H13NO2/c1-9-8-12(10(2)16-9)13(15)6-5-11-4-3-7-14-11/h3-8,14H,1-2H3/b6-5+
Standard InChI Key: MCJCAUMZWSEZEG-AATRIKPKSA-N
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| 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 |
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| Molecular Weight: 215.25 | Molecular Weight (Monoisotopic): 215.0946 | AlogP: 3.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.00 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.63 | Np Likeness Score: -0.31 |
| 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] |
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