ID: ALA4436229

Max Phase: Preclinical

Molecular Formula: C20H22Cl2N2O2

Molecular Weight: 393.31

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC1C(C(=O)Nc2cc(Cl)ccc2Cl)=C(C)NC2=C1C(=O)CCC2

Standard InChI:  InChI=1S/C20H22Cl2N2O2/c1-3-5-13-18(11(2)23-15-6-4-7-17(25)19(13)15)20(26)24-16-10-12(21)8-9-14(16)22/h8-10,13,23H,3-7H2,1-2H3,(H,24,26)

Standard InChI Key:  IIXZJMYGKNKDGN-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: 393.31

Molecular Weight (Monoisotopic): 392.1058

AlogP: 5.23

#Rotatable Bonds: 4

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.43

CX Basic pKa:

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -1.33

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