ID: ALA5266490

Max Phase: Preclinical

Molecular Formula: C23H18O4

Molecular Weight: 358.39

Representations

Canonical SMILES:  COc1cc(OCc2ccccc2)cc2oc(-c3ccccc3)cc(=O)c12

Standard InChI:  InChI=1S/C23H18O4/c1-25-21-12-18(26-15-16-8-4-2-5-9-16)13-22-23(21)19(24)14-20(27-22)17-10-6-3-7-11-17/h2-14H,15H2,1H3

Standard InChI Key:  GOTINPUMXAEBIX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 358.39

Molecular Weight (Monoisotopic): 358.1205

AlogP: 5.05

#Rotatable Bonds: 5

Polar Surface Area: 48.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: 0.34

References

1. An S, Ko H, Jang H, Park IG, Ahn S, Hwang SY, Gong J, Oh S, Kwak SY, Lee Y, Kim H, Noh M..  (2023)  Prenylated Chrysin Derivatives as Partial PPARγ Agonists with Adiponectin Secretion-Inducing Activity.,  14  (4): [PMID:37077388] [10.1021/acsmedchemlett.2c00511]

Source

Source(1):

• Scientific Literature