ID: ALA4088884

Max Phase: Preclinical

Molecular Formula: C17H10F4N2

Molecular Weight: 318.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1cc(F)c2[nH]cc(Cc3c[nH]c4c(F)cc(F)cc34)c2c1

Standard InChI:  InChI=1S/C17H10F4N2/c18-10-2-12-8(6-22-16(12)14(20)4-10)1-9-7-23-17-13(9)3-11(19)5-15(17)21/h2-7,22-23H,1H2

Standard InChI Key:  VOZFGFKTXNHCLF-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: 318.27

Molecular Weight (Monoisotopic): 318.0780

AlogP: 4.80

#Rotatable Bonds: 2

Polar Surface Area: 31.58

Molecular Species: NEUTRAL

HBA: 0

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.50

Np Likeness Score: -0.43

References

1. Pillaiyar T, Köse M, Sylvester K, Weighardt H, Thimm D, Borges G, Förster I, von Kügelgen I, Müller CE..  (2017)  Diindolylmethane Derivatives: Potent Agonists of the Immunostimulatory Orphan G Protein-Coupled Receptor GPR84.,  60  (9): [PMID:28406627] [10.1021/acs.jmedchem.6b01593]

2. Köse M, Pillaiyar T, Namasivayam V, De Filippo E, Sylvester K, Ulven T, von Kügelgen I, Müller CE..  (2020)  An Agonist Radioligand for the Proinflammatory Lipid-Activated G Protein-Coupled Receptor GPR84 Providing Structural Insights.,  63  (5): [PMID:31721581] [10.1021/acs.jmedchem.9b01339]

3. Labéguère F,Dupont S,Alvey L,Soulas F,Newsome G,Tirera A,Quenehen V,Mai TTT,Deprez P,Blanqué R,Oste L,Le Tallec S,De Vos S,Hagers A,Vandevelde A,Nelles L,Vandervoort N,Conrath K,Christophe T,van der Aar E,Wakselman E,Merciris D,Cottereaux C,da Costa C,Saniere L,Clement-Lacroix P,Jenkins L,Milligan G,Fletcher S,Brys R,Gosmini R.  (2020)  Discovery of 9-Cyclopropylethynyl-2-((S)-1-[1,4]dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (GLPG1205), a Unique GPR84 Negative Allosteric Modulator Undergoing Evaluation in a Phase II Clinical Trial.,  63  (22): [PMID:32902984] [10.1021/acs.jmedchem.0c00272]

4. Chen LH,Zhang Q,Xie X,Nan FJ.  (2020)  Modulation of the G-Protein-Coupled Receptor 84 (GPR84) by Agonists and Antagonists.,  63  (24.0): [PMID:33267584] [10.1021/acs.jmedchem.0c01378]

Source

Source(1):

• Scientific Literature