ID: ALA5220935

Max Phase: Preclinical

Molecular Formula: C26H24Cl2F3N5O3S

Molecular Weight: 614.48

Representations

Canonical SMILES:  CC(C)c1snc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ncc(C(=O)O)n2C)c(C(F)(F)F)n1

Standard InChI:  InChI=1S/C26H24Cl2F3N5O3S/c1-13(2)23-14(22(34-40-23)21-15(27)6-5-7-16(21)28)12-39-20-9-8-17(24(33-20)26(29,30)31)35(3)11-19-32-10-18(25(37)38)36(19)4/h5-10,13H,11-12H2,1-4H3,(H,37,38)

Standard InChI Key:  MYRJDELSOCVAJU-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: 614.48

Molecular Weight (Monoisotopic): 613.0929

AlogP: 7.30

#Rotatable Bonds: 9

Polar Surface Area: 93.37

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.78

CX Basic pKa: 6.09

CX LogP: 6.06

CX LogD: 4.78

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.40

References

1. Zhu Y, Zhang J, Min F, Yang X, Li L, Zhang Y, Hou X, Fang H..  (2022)  Design, synthesis and biological evaluations of novel farnesoid X receptor (FXR) agonists.,  76  [PMID:36130662] [10.1016/j.bmcl.2022.128993]

Source

Source(1):

• Scientific Literature