ID: ALA4528723

Max Phase: Preclinical

Molecular Formula: C25H23N3O4

Molecular Weight: 429.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NC(C)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1

Standard InChI:  InChI=1S/C25H23N3O4/c1-17(26-18(2)29)25-27-24(28-32-25)20-8-10-22(11-9-20)31-23-14-12-21(13-15-23)30-16-19-6-4-3-5-7-19/h3-15,17H,16H2,1-2H3,(H,26,29)

Standard InChI Key:  VQKAKICSSLMPRX-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: 429.48

Molecular Weight (Monoisotopic): 429.1689

AlogP: 5.31

#Rotatable Bonds: 8

Polar Surface Area: 86.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.00

CX Basic pKa:

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -1.19

References

1. 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