ID: ALA4448591

Max Phase: Preclinical

Molecular Formula: C22H22N2O3

Molecular Weight: 362.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C(C(=O)Nc2ccccc2C)C(c2ccco2)C2=C(CCCC2=O)N1

Standard InChI:  InChI=1S/C22H22N2O3/c1-13-7-3-4-8-15(13)24-22(26)19-14(2)23-16-9-5-10-17(25)20(16)21(19)18-11-6-12-27-18/h3-4,6-8,11-12,21,23H,5,9-10H2,1-2H3,(H,24,26)

Standard InChI Key:  HIWQJAGWEWRIIP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 362.43

Molecular Weight (Monoisotopic): 362.1630

AlogP: 4.19

#Rotatable Bonds: 3

Polar Surface Area: 71.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.86

Np Likeness Score: -1.55

References

1. Ulven ER, Quon T, Sergeev E, Barki N, Brvar M, Hudson BD, Dutta P, Hansen AH, Bielefeldt LØ, Tobin AB, McKenzie CJ, Milligan G, Ulven T..  (2020)  Structure-Activity Relationship Studies of Tetrahydroquinolone Free Fatty Acid Receptor 3 Modulators.,  63  (7): [PMID:32141297] [10.1021/acs.jmedchem.9b02036]

Source

Source(1):

• Scientific Literature