ID: ALA5202027

Max Phase: Preclinical

Molecular Formula: C36H40F3N5O4

Molecular Weight: 663.74

Representations

Canonical SMILES:  O=C(NC1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)c1ccc(C(=O)N2CCC(C(=O)c3ccc(N4CCCC4)cc3)CC2)nc1

Standard InChI:  InChI=1S/C36H40F3N5O4/c37-36(38,39)48-31-10-3-25(4-11-31)24-42-19-15-29(16-20-42)41-34(46)28-7-12-32(40-23-28)35(47)44-21-13-27(14-22-44)33(45)26-5-8-30(9-6-26)43-17-1-2-18-43/h3-12,23,27,29H,1-2,13-22,24H2,(H,41,46)

Standard InChI Key:  CYFFRIPWULCMAW-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: 663.74

Molecular Weight (Monoisotopic): 663.3032

AlogP: 5.71

#Rotatable Bonds: 9

Polar Surface Area: 95.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.61

CX Basic pKa: 7.99

CX LogP: 5.04

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.29

Np Likeness Score: -1.55

References

1. Shaw SJ, Goff DA, Carroll DC, Singh R, Sweeny DJ, Park G, Jenkins Y, Markovtsov V, Sun TQ, Issakani SD, Hitoshi Y, Payan DG..  (2022)  Structure activity relationships leading to the identification of the indirect activator of AMPK, R419.,  71  [PMID:35973281] [10.1016/j.bmc.2022.116951]

Source

Source(1):

• Scientific Literature