ID: ALA2435945

Max Phase: Preclinical

Molecular Formula: C27H20F6N2O2

Molecular Weight: 518.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cnccc1-c1ccccc1)C(=O)c1ccco1

Standard InChI:  InChI=1S/C27H20F6N2O2/c1-17(19-12-21(26(28,29)30)14-22(13-19)27(31,32)33)35(25(36)24-8-5-11-37-24)16-20-15-34-10-9-23(20)18-6-3-2-4-7-18/h2-15,17H,16H2,1H3

Standard InChI Key:  DFLNKQIQSDHWAQ-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: 518.46

Molecular Weight (Monoisotopic): 518.1429

AlogP: 7.78

#Rotatable Bonds: 6

Polar Surface Area: 46.34

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.88

CX LogP: 6.38

CX LogD: 6.38

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -1.06

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