ID: ALA2435928

Max Phase: Preclinical

Molecular Formula: C20H12F8N2O2S

Molecular Weight: 496.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(NCc1cnccc1-c1c(F)cccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C20H12F8N2O2S/c21-16-2-1-3-17(22)18(16)15-4-5-29-9-11(15)10-30-33(31,32)14-7-12(19(23,24)25)6-13(8-14)20(26,27)28/h1-9,30H,10H2

Standard InChI Key:  UYJJWXCUZLXLBC-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: 496.38

Molecular Weight (Monoisotopic): 496.0492

AlogP: 5.54

#Rotatable Bonds: 5

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.79

CX Basic pKa: 3.66

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.23

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