ID: ALA1935209

Max Phase: Preclinical

Molecular Formula: C19H14O2

Molecular Weight: 274.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1O

Standard InChI:  InChI=1S/C19H14O2/c20-18(13-10-14-6-2-1-3-7-14)17-12-11-15-8-4-5-9-16(15)19(17)21/h1-13,21H/b13-10+

Standard InChI Key:  SDJKQYUTPDOVQI-JLHYYAGUSA-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: 274.32

Molecular Weight (Monoisotopic): 274.0994

AlogP: 4.44

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.81

CX Basic pKa:

CX LogP: 5.23

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.57

Np Likeness Score: 0.24

References

1. Juvale K, Pape VF, Wiese M..  (2012)  Investigation of chalcones and benzochalcones as inhibitors of breast cancer resistance protein.,  20  (1): [PMID:22112540] [10.1016/j.bmc.2011.10.074]

2. Lee MS, Koh D, Kim GS, Lee SE, Noh HJ, Kim SY, Lee YH, Lim Y, Shin SY..  (2014)  2-Hydroxy-3,4-naphthochalcone (2H-NC) inhibits TNFα-induced tumor invasion through the downregulation of NF-κB-mediated MMP-9 gene expression.,  25  (1): [PMID:25466202] [10.1016/j.bmcl.2014.10.086]

3.  (2016)  7  (12): [10.1039/C6MD00456C]

4. Dong J, Huang G, Zhang Q, Wang Z, Cui J, Wu Y, Meng Q, Li S..  (2019)  Development of benzochalcone derivatives as selective CYP1B1 inhibitors and anticancer agents.,  10  (9): [PMID:31803401] [10.1039/C9MD00258H]

Source

Source(1):

• Scientific Literature