ID: ALA3288073

Max Phase: Preclinical

Molecular Formula: C21H26O4

Molecular Weight: 342.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)CCOc1cccc(O)c1C(=O)CCc1ccc(O)cc1

Standard InChI:  InChI=1S/C21H26O4/c1-21(2,3)13-14-25-19-6-4-5-17(23)20(19)18(24)12-9-15-7-10-16(22)11-8-15/h4-8,10-11,22-23H,9,12-14H2,1-3H3

Standard InChI Key:  UWSZTUHQUHDRII-UHFFFAOYSA-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: 342.44

Molecular Weight (Monoisotopic): 342.1831

AlogP: 4.73

#Rotatable Bonds: 7

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: 9.02

CX Basic pKa:

CX LogP: 5.61

CX LogD: 5.60

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: 0.40

References

1. Venkateswararao E, Sharma VK, Yun J, Kim Y, Jung SH..  (2014)  Anti-proliferative effect of chalcone derivatives through inactivation of NF-κB in human cancer cells.,  22  (13): [PMID:24835787] [10.1016/j.bmc.2014.04.045]

Source

Source(1):

• Scientific Literature