ID: ALA2382114

Max Phase: Preclinical

Molecular Formula: C16H15NO3

Molecular Weight: 269.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)ccc1/C=C/C(=O)c1ccc(N)cc1

Standard InChI:  InChI=1S/C16H15NO3/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,18H,17H2,1H3/b9-5+

Standard InChI Key:  GTYJFYYDHLXILQ-WEVVVXLNSA-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: 269.30

Molecular Weight (Monoisotopic): 269.1052

AlogP: 2.88

#Rotatable Bonds: 4

Polar Surface Area: 72.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.11

CX Basic pKa: 3.01

CX LogP: 2.60

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.51

Np Likeness Score: 0.35

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