ID: ALA2435943

Max Phase: Preclinical

Molecular Formula: C26H18F6N2OS

Molecular Weight: 520.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccsc1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1

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

Standard InChI Key:  NSBYWYWYJGEAKO-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: 6.69

CX LogD: 6.68

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.55

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