ID: ALA5192460

Max Phase: Preclinical

Molecular Formula: C16H10F9NO3S

Molecular Weight: 467.31

Representations

Canonical SMILES:  O=S(=O)(c1ccccc1)N(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F

Standard InChI:  InChI=1S/C16H10F9NO3S/c17-14(18,19)13(27,15(20,21)22)10-6-8-11(9-7-10)26(16(23,24)25)30(28,29)12-4-2-1-3-5-12/h1-9,27H

Standard InChI Key:  NVKWDEFHOMJOQR-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: 467.31

Molecular Weight (Monoisotopic): 467.0238

AlogP: 4.71

#Rotatable Bonds: 4

Polar Surface Area: 57.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.42

CX Basic pKa:

CX LogP: 5.40

CX LogD: 5.11

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.68

References

1. Shim S, Krishnaiah M, Sankham MR, Kim I, Lee Y, Shin I, Oh AR, Lee HJ, Vu TNL, Park J, Choi S, Park S, Kwon Y, Fang S, Kim DK..  (2022)  Discovery of (E)-3-(3-((2-Cyano-4'-dimethylaminobiphenyl-4-ylmethyl)cyclohexanecarbonylamino)-5-fluorophenyl)acrylic Acid Methyl Ester, an Intestine-Specific, FXR Partial Agonist for the Treatment of Nonalcoholic Steatohepatitis.,  65  (14.0): [PMID:35797110] [10.1021/acs.jmedchem.2c00641]

Source

Source(1):

• Scientific Literature