ID: ALA4752404

Max Phase: Preclinical

Molecular Formula: C20H20O4

Molecular Weight: 324.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2

Standard InChI:  InChI=1S/C20H20O4/c1-3-8-24-16-6-5-14-11-15(20(22)17(14)12-16)9-13-4-7-18(21)19(10-13)23-2/h4-7,9-10,12,21H,3,8,11H2,1-2H3/b15-9+

Standard InChI Key:  RROSMFJBEQZCDW-OQLLNIDSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 324.38

Molecular Weight (Monoisotopic): 324.1362

AlogP: 4.01

#Rotatable Bonds: 5

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.48

CX Basic pKa:

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: 0.12

References

1. Huo PC,Hu Q,Shu S,Zhou QH,He RJ,Hou J,Guan XQ,Tu DZ,Hou XD,Liu P,Zhang N,Liu ZG,Ge GB.  (2021)  Design, synthesis and biological evaluation of novel chalcone-like compounds as potent and reversible pancreatic lipase inhibitors.,  29  [PMID:33214035] [10.1016/j.bmc.2020.115853]

2. Huo PC,Guan XQ,Liu P,Song YQ,Sun MR,He RJ,Zou LW,Xue LJ,Shi JH,Zhang N,Liu ZG,Ge GB.  (2021)  Design, synthesis and biological evaluation of indanone-chalcone hybrids as potent and selective hCES2A inhibitors.,  209  [PMID:33007602] [10.1016/j.ejmech.2020.112856]

Source

Source(1):

• Scientific Literature