ID: ALA2435926

Max Phase: Preclinical

Molecular Formula: C22H13F8N3

Molecular Weight: 471.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC(NCc1cnccc1-c1c(F)cccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C22H13F8N3/c23-17-2-1-3-18(24)20(17)16-4-5-32-10-13(16)11-33-19(9-31)12-6-14(21(25,26)27)8-15(7-12)22(28,29)30/h1-8,10,19,33H,11H2

Standard InChI Key:  ULMLHZBEGFAWRK-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: 471.35

Molecular Weight (Monoisotopic): 471.0982

AlogP: 6.42

#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: 3.64

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.01

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