ID: ALA2382115

Max Phase: Preclinical

Molecular Formula: C16H13FO3

Molecular Weight: 272.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)ccc1C(=O)/C=C/c1ccc(F)cc1

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

Standard InChI Key:  FBDKBUZMOCDNPR-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: 272.28

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: 7.93

CX Basic pKa:

CX LogP: 3.57

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: 0.09

References

1. 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