ID: ALA3287957

Max Phase: Preclinical

Molecular Formula: C20H21N3O3

Molecular Weight: 351.41

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H21N3O3/c1-14-8-10-15(11-9-14)19-22-23-20(26-19)16-5-4-6-17(13-16)21-18(25)7-2-3-12-24/h4-6,8-11,13,24H,2-3,7,12H2,1H3,(H,21,25)

Standard InChI Key:  ZQSZVNJWWRJXNQ-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: 351.41

Molecular Weight (Monoisotopic): 351.1583

AlogP: 3.81

#Rotatable Bonds: 7

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: 2.91

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -1.16

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