ID: ALA5286933

Max Phase: Preclinical

Molecular Formula: C26H23F4N3O5S

Molecular Weight: 565.55

Representations

Canonical SMILES:  COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CC3(COC3)C2)c1

Standard InChI:  InChI=1S/C26H23F4N3O5S/c1-32(22-11-31-6-5-20(22)21-4-3-18(27)10-23(21)37-2)24(34)16-7-17(26(28,29)30)9-19(8-16)39(35,36)33-12-25(13-33)14-38-15-25/h3-11H,12-15H2,1-2H3

Standard InChI Key:  UHYHSJAIYOYRFT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 565.55

Molecular Weight (Monoisotopic): 565.1295

AlogP: 4.21

#Rotatable Bonds: 6

Polar Surface Area: 89.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.24

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.42

Np Likeness Score: -1.31

References

1. Xu Y..  (2016)  Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases.,  59  (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342]

Source

Source(1):

• Scientific Literature