ID: ALA5282601

Max Phase: Preclinical

Molecular Formula: C26H25N3O3

Molecular Weight: 427.50

Representations

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)Nc2cccc3c2ncn3Cc2ccc(C(=O)O)cc2)cc1

Standard InChI:  InChI=1S/C26H25N3O3/c1-26(2,3)20-13-11-18(12-14-20)24(30)28-21-5-4-6-22-23(21)27-16-29(22)15-17-7-9-19(10-8-17)25(31)32/h4-14,16H,15H2,1-3H3,(H,28,30)(H,31,32)

Standard InChI Key:  IHBOLKZGUTVUMQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 427.50

Molecular Weight (Monoisotopic): 427.1896

AlogP: 5.33

#Rotatable Bonds: 5

Polar Surface Area: 84.22

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.05

CX Basic pKa: 4.83

CX LogP: 4.74

CX LogD: 2.51

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.21

References

1. Yamashita Y, Gohda K, Iguchi Y, Fujimori K, Oda K, Masuda A, Une M, Teno N..  (2023)  Discovery of FXR/PPARγ dual partial agonist.,  85  [PMID:37028120] [10.1016/j.bmc.2023.117238]

Source

Source(1):

• Scientific Literature