ID: ALA4779689

Max Phase: Preclinical

Molecular Formula: C16H10Cl2O2

Molecular Weight: 305.16

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1/C(=C/c2ccc(Cl)c(Cl)c2)Cc2ccc(O)cc21

Standard InChI:  InChI=1S/C16H10Cl2O2/c17-14-4-1-9(6-15(14)18)5-11-7-10-2-3-12(19)8-13(10)16(11)20/h1-6,8,19H,7H2/b11-5+

Standard InChI Key:  LLLQGVXARYAWOL-VZUCSPMQSA-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: 305.16

Molecular Weight (Monoisotopic): 304.0058

AlogP: 4.52

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.85

CX Basic pKa:

CX LogP: 4.80

CX LogD: 4.78

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.09

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]

Source

Source(1):

• Scientific Literature