ID: ALA2272752

Max Phase: Preclinical

Molecular Formula: C24H26O6

Molecular Weight: 410.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1C(=O)C=C(c2ccc(OC)c(OC)c2)CC1c1ccc(OC)cc1

Standard InChI:  InChI=1S/C24H26O6/c1-5-30-24(26)23-19(15-6-9-18(27-2)10-7-15)12-17(13-20(23)25)16-8-11-21(28-3)22(14-16)29-4/h6-11,13-14,19,23H,5,12H2,1-4H3

Standard InChI Key:  UDDBGFGIXKNNJO-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: 410.47

Molecular Weight (Monoisotopic): 410.1729

AlogP: 4.03

#Rotatable Bonds: 7

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.53

CX Basic pKa:

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: 0.06

References

1. 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