ID: ALA4756815

Max Phase: Preclinical

Molecular Formula: C18H16O4

Molecular Weight: 296.32

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2

Standard InChI:  InChI=1S/C18H16O4/c1-21-14-5-4-12-9-13(18(20)15(12)10-14)7-11-3-6-16(19)17(8-11)22-2/h3-8,10,19H,9H2,1-2H3/b13-7+

Standard InChI Key:  LEIDHEYNBLULIU-NTUHNPAUSA-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: 296.32

Molecular Weight (Monoisotopic): 296.1049

AlogP: 3.23

#Rotatable Bonds: 3

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: 3.27

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: 0.35

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