ID: ALA2435932

Max Phase: Preclinical

Molecular Formula: C27H17F7N2O3S

Molecular Weight: 582.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccccc1)N(Cc1cnccc1-c1ccccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C27H17F7N2O3S/c28-24-9-5-4-8-23(24)22-10-11-35-15-18(22)16-36(25(37)17-6-2-1-3-7-17)40(38,39)21-13-19(26(29,30)31)12-20(14-21)27(32,33)34/h1-15H,16H2

Standard InChI Key:  ZQMSLMXMLJVCIM-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: 582.50

Molecular Weight (Monoisotopic): 582.0848

AlogP: 6.96

#Rotatable Bonds: 6

Polar Surface Area: 67.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.26

CX LogP: 6.70

CX LogD: 6.70

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.12

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