ID: ALA2435942

Max Phase: Preclinical

Molecular Formula: C26H18F6N2OS

Molecular Weight: 520.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1cccs1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1

Standard InChI:  InChI=1S/C26H18F6N2OS/c27-25(28,29)20-11-17(12-21(13-20)26(30,31)32)15-34(24(35)23-7-4-10-36-23)16-19-14-33-9-8-22(19)18-5-2-1-3-6-18/h1-14H,15-16H2

Standard InChI Key:  WHSKAJATDJULDA-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: 520.50

Molecular Weight (Monoisotopic): 520.1044

AlogP: 7.69

#Rotatable Bonds: 6

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.88

CX LogP: 6.82

CX LogD: 6.82

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.40

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