ID: ALA4250128

Max Phase: Preclinical

Molecular Formula: C19H21NO3

Molecular Weight: 311.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)Nc2cccc(CC(=O)O)c2)cc1

Standard InChI:  InChI=1S/C19H21NO3/c1-19(2,3)15-9-7-14(8-10-15)18(23)20-16-6-4-5-13(11-16)12-17(21)22/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22)

Standard InChI Key:  GFQRDMPFWSIQCE-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: 311.38

Molecular Weight (Monoisotopic): 311.1521

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.85

CX Basic pKa:

CX LogP: 4.25

CX LogD: 1.01

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.90

Np Likeness Score: -1.15

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