ID: ALA4563324

Max Phase: Preclinical

Molecular Formula: C17H18O2

Molecular Weight: 254.33

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1OC(=O)C1CCCc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C17H18O2/c1-12-16(17(18)19-12)8-4-5-13-9-10-14-6-2-3-7-15(14)11-13/h2-3,6-7,9-12,16H,4-5,8H2,1H3

Standard InChI Key:  RZOPLCDSKPSVOX-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: 254.33

Molecular Weight (Monoisotopic): 254.1307

AlogP: 3.72

#Rotatable Bonds: 4

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: 4.28

CX LogD: 4.28

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: 0.83

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