ID: ALA2435914

Max Phase: Preclinical

Molecular Formula: C25H15F7N2O3S2

Molecular Weight: 588.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccsc1)N(Cc1cnccc1-c1ccccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C25H15F7N2O3S2/c26-22-4-2-1-3-21(22)20-5-7-33-12-16(20)13-34(23(35)15-6-8-38-14-15)39(36,37)19-10-17(24(27,28)29)9-18(11-19)25(30,31)32/h1-12,14H,13H2

Standard InChI Key:  KYEYYPTUJSBZIP-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: 588.53

Molecular Weight (Monoisotopic): 588.0412

AlogP: 7.02

#Rotatable Bonds: 6

Polar Surface Area: 67.34

Molecular Species: NEUTRAL

HBA: 5

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: 6.48

CX LogD: 6.48

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -1.56

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