ID: ALA2435925

Max Phase: Preclinical

Molecular Formula: C22H15F6N3

Molecular Weight: 435.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC(NCc1cnccc1-c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C22H15F6N3/c23-21(24,25)17-8-15(9-18(10-17)22(26,27)28)20(11-29)31-13-16-12-30-7-6-19(16)14-4-2-1-3-5-14/h1-10,12,20,31H,13H2

Standard InChI Key:  PCZOLOPHILEIBL-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: 435.37

Molecular Weight (Monoisotopic): 435.1170

AlogP: 6.14

#Rotatable Bonds: 5

Polar Surface Area: 48.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.08

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -0.93

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