ID: ALA4641038

Max Phase: Preclinical

Molecular Formula: C26H30O3

Molecular Weight: 390.52

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)CCCc1ccc(OCC2=C(c3ccc(C4CC4)cc3)CCCC2)cc1

Standard InChI:  InChI=1S/C26H30O3/c27-26(28)7-3-4-19-8-16-24(17-9-19)29-18-23-5-1-2-6-25(23)22-14-12-21(13-15-22)20-10-11-20/h8-9,12-17,20H,1-7,10-11,18H2,(H,27,28)

Standard InChI Key:  MQTLWULQQFNNGR-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: 390.52

Molecular Weight (Monoisotopic): 390.2195

AlogP: 6.38

#Rotatable Bonds: 9

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.15

CX Basic pKa:

CX LogP: 6.43

CX LogD: 3.36

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: 0.17

References

1. Dowarah J, Singh VP..  (2020)  Anti-diabetic drugs recent approaches and advancements.,  28  (5): [PMID:32008883] [10.1016/j.bmc.2019.115263]

2. Carullo G, Mazzotta S, Vega-Holm M, Iglesias-Guerra F, Vega-Pérez JM, Aiello F, Brizzi A..  (2021)  GPR120/FFAR4 Pharmacology: Focus on Agonists in Type 2 Diabetes Mellitus Drug Discovery.,  64  (8.0): [PMID:33843223] [10.1021/acs.jmedchem.0c01002]

3. Kerru N, Singh-Pillay A, Awolade P, Singh P..  (2018)  Current anti-diabetic agents and their molecular targets: A review.,  152  [PMID:29751237] [10.1016/j.ejmech.2018.04.061]

Source

Source(1):

• Scientific Literature