ID: ALA227391

Max Phase: Preclinical

Molecular Formula: C15H10ClNO3

Molecular Weight: 287.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H10ClNO3/c16-13-6-4-12(5-7-13)15(18)10-3-11-1-8-14(9-2-11)17(19)20/h1-10H/b10-3+

Standard InChI Key:  JBXAGWCLKWPVFB-XCVCLJGOSA-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: 287.70

Molecular Weight (Monoisotopic): 287.0349

AlogP: 4.14

#Rotatable Bonds: 4

Polar Surface Area: 60.21

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.37

Np Likeness Score: -0.89

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]

4. Wani MY, Bhat AR, Azam A, Lee DH, Choi I, Athar F..  (2012)  Synthesis and in vitro evaluation of novel tetrazole embedded 1,3,5-trisubstituted pyrazoline derivatives as Entamoeba histolytica growth inhibitors.,  54  [PMID:22658085] [10.1016/j.ejmech.2012.03.049]

5. Manzoor S, Hoda N..  (2020)  A comprehensive review of monoamine oxidase inhibitors as Anti-Alzheimer's disease agents: A review.,  206  [PMID:32942081] [10.1016/j.ejmech.2020.112787]

Source

Source(1):

• Scientific Literature