ID: ALA3596632

Max Phase: Preclinical

Molecular Formula: C23H16Cl2F4N2O3

Molecular Weight: 515.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F

Standard InChI:  InChI=1S/C23H16Cl2F4N2O3/c1-31(22(33)20-16(25)3-2-4-17(20)26)18-8-6-12(10-19(18)34-11-23(27,28)29)14-9-13(21(30)32)5-7-15(14)24/h2-10H,11H2,1H3,(H2,30,32)/i1D3

Standard InChI Key:  NVMQCZDBIJGVBJ-FIBGUPNXSA-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: 515.29

Molecular Weight (Monoisotopic): 514.0474

AlogP: 6.12

#Rotatable Bonds: 6

Polar Surface Area: 72.63

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.54

References

1. Chao J, Enyedy I, Van Vloten K, Marcotte D, Guertin K, Hutchings R, Powell N, Jones H, Bohnert T, Peng CC, Silvian L, Hong VS, Little K, Banerjee D, Peng L, Taveras A, Viney JL, Fontenot J..  (2015)  Discovery of biaryl carboxylamides as potent RORγ inverse agonists.,  25  (15): [PMID:26048806] [10.1016/j.bmcl.2015.05.026]

2. Wang T, Banerjee D, Bohnert T, Chao J, Enyedy I, Fontenot J, Guertin K, Jones H, Lin EY, Marcotte D, Talreja T, Van Vloten K..  (2015)  Discovery of novel pyrazole-containing benzamides as potent RORγ inverse agonists.,  25  (15): [PMID:26048789] [10.1016/j.bmcl.2015.05.028]

Source

Source(1):

• Scientific Literature