ID: ALA2435921

Max Phase: Preclinical

Molecular Formula: C22H17F7N2

Molecular Weight: 442.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C22H17F7N2/c1-13(14-8-16(21(24,25)26)10-17(9-14)22(27,28)29)31-12-15-11-30-7-6-18(15)19-4-2-3-5-20(19)23/h2-11,13,31H,12H2,1H3

Standard InChI Key:  DUHJCDZMEGDEOZ-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: 442.38

Molecular Weight (Monoisotopic): 442.1280

AlogP: 6.78

#Rotatable Bonds: 5

Polar Surface Area: 24.92

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.15

CX LogP: 6.00

CX LogD: 5.18

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.03

References

1. Zhu J, Ning M, Guo C, Zhang L, Pan G, Leng Y, Shen J..  (2013)  Design, synthesis and biological evaluation of a novel class of potent TGR5 agonists based on a 4-phenyl pyridine scaffold.,  69  [PMID:24007860] [10.1016/j.ejmech.2013.07.050]

Source

Source(1):

• Scientific Literature