ID: ALA2435933

Max Phase: Preclinical

Molecular Formula: C25H15F7N2O4S

Molecular Weight: 572.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccco1)N(Cc1cnccc1-c1ccccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C25H15F7N2O4S/c26-21-5-2-1-4-20(21)19-7-8-33-13-15(19)14-34(23(35)22-6-3-9-38-22)39(36,37)18-11-16(24(27,28)29)10-17(12-18)25(30,31)32/h1-13H,14H2

Standard InChI Key:  VLUOMZIZEPXQGU-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: 572.46

Molecular Weight (Monoisotopic): 572.0641

AlogP: 6.55

#Rotatable Bonds: 6

Polar Surface Area: 80.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.26

CX LogP: 5.76

CX LogD: 5.76

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -1.26

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