ID: ALA389684

Max Phase: Preclinical

Molecular Formula: C17H14ClNO2

Molecular Weight: 299.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C17H14ClNO2/c1-12(20)19-16-9-2-13(3-10-16)4-11-17(21)14-5-7-15(18)8-6-14/h2-11H,1H3,(H,19,20)/b11-4+

Standard InChI Key:  WNRLHNGHSPYHMF-NYYWCZLTSA-N

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

Properties

Molecular Weight: 299.76

Molecular Weight (Monoisotopic): 299.0713

AlogP: 4.19

#Rotatable Bonds: 4

Polar Surface Area: 46.17

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: 3.73

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -0.84

References

1. Batovska D, Parushev S, Slavova A, Bankova V, Tsvetkova I, Ninova M, Najdenski H..  (2007)  Study on the substituents' effects of a series of synthetic chalcones against the yeast Candida albicans.,  42  (1): [PMID:17007965] [10.1016/j.ejmech.2006.08.012]

2. Lahtchev KL, Batovska DI, Parushev SP, Ubiyvovk VM, Sibirny AA..  (2008)  Antifungal activity of chalcones: a mechanistic study using various yeast strains.,  43  (10): [PMID:18280009] [10.1016/j.ejmech.2007.12.027]

3. Batovska D, Parushev S, Stamboliyska B, Tsvetkova I, Ninova M, Najdenski H..  (2009)  Examination of growth inhibitory properties of synthetic chalcones for which antibacterial activity was predicted.,  44  (5): [PMID:18584918] [10.1016/j.ejmech.2008.05.010]

Source

Source(1):

• Scientific Literature