ID: ALA8102

Max Phase: Preclinical

Molecular Formula: C15H11FO2

Molecular Weight: 242.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(F)cc1)c1ccc(O)cc1

Standard InChI:  InChI=1S/C15H11FO2/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10,17H/b10-3+

Standard InChI Key:  NDVVHDJUSWOVOP-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: 242.25

Molecular Weight (Monoisotopic): 242.0743

AlogP: 3.43

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.87

CX Basic pKa:

CX LogP: 3.73

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -0.19

References

1. Dimmock JR, Kandepu NM, Hetherington M, Quail JW, Pugazhenthi U, Sudom AM, Chamankhah M, Rose P, Pass E, Allen TM, Halleran S, Szydlowski J, Mutus B, Tannous M, Manavathu EK, Myers TG, De Clercq E, Balzarini J..  (1998)  Cytotoxic activities of Mannich bases of chalcones and related compounds.,  41  (7): [PMID:9544201] [10.1021/jm970432t]

2. Liu M, Wilairat P, Go ML..  (2001)  Antimalarial alkoxylated and hydroxylated chalcones [corrected]: structure-activity relationship analysis.,  44  (25): [PMID:11728189] [10.1021/jm0101747]

3. Kim SH, Lee E, Baek KH, Kwon HB, Woo H, Lee ES, Kwon Y, Na Y..  (2013)  Chalcones, inhibitors for topoisomerase I and cathepsin B and L, as potential anti-cancer agents.,  23  (11): [PMID:23608763] [10.1016/j.bmcl.2013.03.106]

4. Singh P, Anand A, Kumar V..  (2014)  Recent developments in biological activities of chalcones: a mini review.,  85  [PMID:25137491] [10.1016/j.ejmech.2014.08.033]

5. Roman BI, De Ryck T, Patronov A, Slavov SH, Vanhoecke BW, Katritzky AR, Bracke ME, Stevens CV..  (2015)  4-Fluoro-3',4',5'-trimethoxychalcone as a new anti-invasive agent. From discovery to initial validation in an in vivo metastasis model.,  101  [PMID:26204510] [10.1016/j.ejmech.2015.06.029]

6. Bist G, Pun NT, Magar TB, Shrestha A, Oh HJ, Khakurel A, Park PH, Lee ES..  (2017)  Inhibition of LPS-stimulated ROS production by fluorinated and hydroxylated chalcones in RAW 264.7 macrophages with structure-activity relationship study.,  27  (5): [PMID:28159411] [10.1016/j.bmcl.2017.01.061]

Source

Source(1):

• Scientific Literature