ID: ALA5220601

Max Phase: Preclinical

Molecular Formula: C28H24Cl2F3N7OS

Molecular Weight: 634.51

Representations

Canonical SMILES:  CC(C)c1snc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2cccc(-c3nn[nH]n3)c2)c(C(F)(F)F)n1

Standard InChI:  InChI=1S/C28H24Cl2F3N7OS/c1-15(2)25-18(24(37-42-25)23-19(29)8-5-9-20(23)30)14-41-22-11-10-21(26(34-22)28(31,32)33)40(3)13-16-6-4-7-17(12-16)27-35-38-39-36-27/h4-12,15H,13-14H2,1-3H3,(H,35,36,38,39)

Standard InChI Key:  QNSUCMFLWOTUNB-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: 634.51

Molecular Weight (Monoisotopic): 633.1092

AlogP: 8.05

#Rotatable Bonds: 9

Polar Surface Area: 92.71

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.91

CX Basic pKa: 1.61

CX LogP: 9.47

CX LogD: 8.24

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -1.65

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