ID: ALA2148111

Max Phase: Preclinical

Molecular Formula: C16H13FO3

Molecular Weight: 272.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(O)c1

Standard InChI:  InChI=1S/C16H13FO3/c1-20-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(17)6-3-11/h2-10,19H,1H3/b9-4+

Standard InChI Key:  WFEWRCPZGFCBCS-RUDMXATFSA-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: 272.27

Molecular Weight (Monoisotopic): 272.0849

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.10

CX Basic pKa:

CX LogP: 4.22

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -0.08

References

1. Fioravanti R, Celestino I, Costi R, Cuzzucoli Crucitti G, Pescatori L, Mattiello L, Novellino E, Checconi P, Palamara AT, Nencioni L, Di Santo R..  (2012)  Effects of polyphenol compounds on influenza A virus replication and definition of their mechanism of action.,  20  (16): [PMID:22743086] [10.1016/j.bmc.2012.05.062]

2. 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]

Source

Source(1):

• Scientific Literature