ID: ALA1288314

Max Phase: Preclinical

Molecular Formula: C16H12Cl2O2

Molecular Weight: 307.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1

Standard InChI:  InChI=1S/C16H12Cl2O2/c1-20-13-6-4-12(5-7-13)16(19)9-3-11-2-8-14(17)15(18)10-11/h2-10H,1H3/b9-3+

Standard InChI Key:  GRMNFCSRCVFCQA-YCRREMRBSA-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: 307.18

Molecular Weight (Monoisotopic): 306.0214

AlogP: 4.90

#Rotatable Bonds: 4

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.59

Np Likeness Score: -0.56

References

1. Kumar R, Mohanakrishnan D, Sharma A, Kaushik NK, Kalia K, Sinha AK, Sahal D..  (2010)  Reinvestigation of structure-activity relationship of methoxylated chalcones as antimalarials: synthesis and evaluation of 2,4,5-trimethoxy substituted patterns as lead candidates derived from abundantly available natural β-asarone.,  45  (11): [PMID:20863599] [10.1016/j.ejmech.2010.08.049]

2. Kumar R, Sharma P, Shard A, Tewary DK, Nadda G, Sinha AK.  (2012)  Chalcones as promising pesticidal agents against diamondback moth (Plutella xylostella): microwave-assisted synthesis and structureactivity relationship,  21  (6): [10.1007/s00044-011-9602-8]

3. Shakil NA, Singh MK, Sathiyendiran M, Kumar J, Padaria JC..  (2013)  Microwave synthesis, characterization and bio-efficacy evaluation of novel chalcone based 6-carbethoxy-2-cyclohexen-1-one and 2H-indazol-3-ol derivatives.,  59  [PMID:23229055] [10.1016/j.ejmech.2012.10.038]

4. Jiang L, Liu B, Hou S, Su T, Fan Q, Alyafeai E, Tang Y, Wu M, Liu X, Li J, Hu Y, Li W, Zheng Z, Liu Y, Wu J..  (2022)  Discovery and evaluation of chalcone derivatives as novel potential anti-Toxoplasma gondii agents.,  234  [PMID:35278752] [10.1016/j.ejmech.2022.114244]

Source

Source(1):

• Scientific Literature