ID: ALA4530049

Max Phase: Preclinical

Molecular Formula: C20H24O2

Molecular Weight: 296.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC1OC(=O)C1CCCCc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C20H24O2/c1-2-7-19-18(20(21)22-19)11-6-3-8-15-12-13-16-9-4-5-10-17(16)14-15/h4-5,9-10,12-14,18-19H,2-3,6-8,11H2,1H3

Standard InChI Key:  ZOLASADGOOSOHW-UHFFFAOYSA-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: 296.41

Molecular Weight (Monoisotopic): 296.1776

AlogP: 4.89

#Rotatable Bonds: 7

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: 0.95

References

1. Dedaki C, Kokotou MG, Mouchlis VD, Limnios D, Lei X, Mu CT, Ramanadham S, Magrioti V, Dennis EA, Kokotos G..  (2019)  β-Lactones: A Novel Class of Ca²⁺-Independent Phospholipase A₂ (Group VIA iPLA₂) Inhibitors with the Ability To Inhibit β-Cell Apoptosis.,  62  (6): [PMID:30798607] [10.1021/acs.jmedchem.8b01216]

Source

Source(1):

• Scientific Literature