ID: ALA4241985

Max Phase: Preclinical

Molecular Formula: C20H23NO4

Molecular Weight: 341.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(C)(C)C)ccc1C(=O)Nc1ccc(CC(=O)O)cc1

Standard InChI:  InChI=1S/C20H23NO4/c1-20(2,3)14-7-10-16(17(12-14)25-4)19(24)21-15-8-5-13(6-9-15)11-18(22)23/h5-10,12H,11H2,1-4H3,(H,21,24)(H,22,23)

Standard InChI Key:  ANKVHMJEAQCCFP-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: 341.41

Molecular Weight (Monoisotopic): 341.1627

AlogP: 3.87

#Rotatable Bonds: 5

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.61

CX Basic pKa:

CX LogP: 4.09

CX LogD: 0.75

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -0.97

References

1. Schmidt J, Schierle S, Gellrich L, Kaiser A, Merk D..  (2018)  Structural optimization and in vitro profiling of N-phenylbenzamide-based farnesoid X receptor antagonists.,  26  (14): [PMID:30026040] [10.1016/j.bmc.2018.07.017]

Source

Source(1):

• Scientific Literature