ID: ALA2382059

Max Phase: Preclinical

Molecular Formula: C14H11BrO3

Molecular Weight: 307.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccco2)cc1Br

Standard InChI:  InChI=1S/C14H11BrO3/c1-17-13-7-5-10(9-11(13)15)4-6-12(16)14-3-2-8-18-14/h2-9H,1H3/b6-4+

Standard InChI Key:  JNBYOHQMQXHSFL-GQCTYLIASA-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: 307.14

Molecular Weight (Monoisotopic): 305.9892

AlogP: 3.95

#Rotatable Bonds: 4

Polar Surface Area: 39.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.63

Np Likeness Score: -0.42

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