ID: ALA3287959

Max Phase: Preclinical

Molecular Formula: C22H25N3O3

Molecular Weight: 379.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2nnc(-c3cccc(NC(=O)CCCCCCO)c3)o2)cc1

Standard InChI:  InChI=1S/C22H25N3O3/c1-16-10-12-17(13-11-16)21-24-25-22(28-21)18-7-6-8-19(15-18)23-20(27)9-4-2-3-5-14-26/h6-8,10-13,15,26H,2-5,9,14H2,1H3,(H,23,27)

Standard InChI Key:  INCXLOIITHWYDT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 379.46

Molecular Weight (Monoisotopic): 379.1896

AlogP: 4.59

#Rotatable Bonds: 9

Polar Surface Area: 88.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.84

CX Basic pKa:

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.04

References

1. Liao BR, He HB, Yang LL, Gao LX, Chang L, Tang J, Li JY, Li J, Yang F..  (2014)  Synthesis and structure-activity relationship of non-phosphorus-based fructose-1,6-bisphosphatase inhibitors: 2,5-Diphenyl-1,3,4-oxadiazoles.,  83  [PMID:24946215] [10.1016/j.ejmech.2014.06.011]

2. 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