ID: ALA4538249

Max Phase: Preclinical

Molecular Formula: C24H30O2

Molecular Weight: 350.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCC1OC(=O)C1CCCc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C24H30O2/c1-2-3-4-8-14-23-22(24(25)26-23)13-9-10-19-15-17-21(18-16-19)20-11-6-5-7-12-20/h5-7,11-12,15-18,22-23H,2-4,8-10,13-14H2,1H3

Standard InChI Key:  UGQDNKICOVHTSS-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: 350.50

Molecular Weight (Monoisotopic): 350.2246

AlogP: 6.19

#Rotatable Bonds: 10

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.24

CX LogD: 7.24

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: 0.85

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