ID: ALA2382054

Max Phase: Preclinical

Molecular Formula: C16H13BrO3

Molecular Weight: 333.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1Br

Standard InChI:  InChI=1S/C16H13BrO3/c1-20-16-9-3-11(10-14(16)17)2-8-15(19)12-4-6-13(18)7-5-12/h2-10,18H,1H3/b8-2+

Standard InChI Key:  PIYGEYCSIDQPBD-KRXBUXKQSA-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: 333.18

Molecular Weight (Monoisotopic): 332.0048

AlogP: 4.06

#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: 7.87

CX Basic pKa:

CX LogP: 4.20

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: 0.20

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