ID: ALA2382055

Max Phase: Preclinical

Molecular Formula: C16H13BrO4

Molecular Weight: 349.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1Br

Standard InChI:  InChI=1S/C16H13BrO4/c1-21-16-7-3-10(8-13(16)17)2-6-14(19)12-5-4-11(18)9-15(12)20/h2-9,18,20H,1H3/b6-2+

Standard InChI Key:  ISLGHLSSZNWKCG-QHHAFSJGSA-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: 349.18

Molecular Weight (Monoisotopic): 347.9997

AlogP: 3.77

#Rotatable Bonds: 4

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.12

CX Basic pKa:

CX LogP: 4.54

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: 0.52

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