ID: ALA3957862

Max Phase: Preclinical

Molecular Formula: C18H17N3O4

Molecular Weight: 339.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NC(C)c1nc(-c2ccc(Oc3ccc(O)cc3)cc2)no1

Standard InChI:  InChI=1S/C18H17N3O4/c1-11(19-12(2)22)18-20-17(21-25-18)13-3-7-15(8-4-13)24-16-9-5-14(23)6-10-16/h3-11,23H,1-2H3,(H,19,22)

Standard InChI Key:  BTIABTJBEVJWKV-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: 339.35

Molecular Weight (Monoisotopic): 339.1219

AlogP: 3.43

#Rotatable Bonds: 5

Polar Surface Area: 97.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.69

CX Basic pKa:

CX LogP: 3.03

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.05

References

1. Okazaki S, Noguchi-Yachide T, Sakai T, Ishikawa M, Makishima M, Hashimoto Y, Yamaguchi T..  (2016)  Discovery of N-(1-(3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl)ethyl)acetamides as novel acetyl-CoA carboxylase 2 (ACC2) inhibitors with peroxisome proliferator-activated receptor α/δ (PPARα/δ) dual agonistic activity.,  24  (21): [PMID:27591006] [10.1016/j.bmc.2016.08.045]

2. Okazaki S, Shioi R, Noguchi-Yachide T, Ishikawa M, Makishima M, Hashimoto Y, Yamaguchi T..  (2016)  Structure-activity relationship studies of non-carboxylic acid peroxisome proliferator-activated receptor α/δ (PPARα/δ) dual agonists.,  24  (21): [PMID:27622746] [10.1016/j.bmc.2016.08.067]

Source

Source(1):

• Scientific Literature