ID: ALA40501

Max Phase: Preclinical

Molecular Formula: C18H18O4

Molecular Weight: 298.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1

Standard InChI:  InChI=1S/C18H18O4/c1-20-15-8-6-14(7-9-15)16(19)10-4-13-5-11-17(21-2)18(12-13)22-3/h4-12H,1-3H3/b10-4+

Standard InChI Key:  OOINNLCMWQHXGE-ONNFQVAWSA-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: 298.34

Molecular Weight (Monoisotopic): 298.1205

AlogP: 3.61

#Rotatable Bonds: 6

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: -0.05

References

1. Meng CQ, Zheng XS, Ni L, Ye Z, Simpson JE, Worsencroft KJ, Hotema MR, Weingarten MD, Skudlarek JW, Gilmore JM, Hoong LK, Hill RR, Marino EM, Suen KL, Kunsch C, Wasserman MA, Sikorski JA..  (2004)  Discovery of novel heteroaryl-substituted chalcones as inhibitors of TNF-alpha-induced VCAM-1 expression.,  14  (6): [PMID:15006393] [10.1016/j.bmcl.2004.01.021]

2. Bag S, Ramar S, Degani MS.  (2009)  Synthesis and biological evaluation of , -unsaturated ketone as potential antifungal agents,  18  (4): [10.1007/s00044-008-9128-x]

3. Shakil NA, Singh MK, Sathiyendiran M, Kumar J, Padaria JC..  (2013)  Microwave synthesis, characterization and bio-efficacy evaluation of novel chalcone based 6-carbethoxy-2-cyclohexen-1-one and 2H-indazol-3-ol derivatives.,  59  [PMID:23229055] [10.1016/j.ejmech.2012.10.038]

Source

Source(1):

• Scientific Literature