ID: ALA2435927

Max Phase: Preclinical

Molecular Formula: C20H13F7N2O2S

Molecular Weight: 478.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C20H13F7N2O2S/c21-18-4-2-1-3-17(18)16-5-6-28-10-12(16)11-29-32(30,31)15-8-13(19(22,23)24)7-14(9-15)20(25,26)27/h1-10,29H,11H2

Standard InChI Key:  CARUKZURMQHHGW-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: 478.39

Molecular Weight (Monoisotopic): 478.0586

AlogP: 5.40

#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: 4.27

CX LogP: 4.86

CX LogD: 4.85

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.35

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