ID: ALA2171909

Max Phase: Preclinical

Molecular Formula: C19H13F6NO2

Molecular Weight: 401.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1c2ccccc2C(=O)N(C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc21

Standard InChI:  InChI=1S/C19H13F6NO2/c1-10-12-5-3-4-6-13(12)16(27)26(2)15-8-7-11(9-14(10)15)17(28,18(20,21)22)19(23,24)25/h3-9,28H,1H2,2H3

Standard InChI Key:  KHGLCRLWTRDGEJ-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: 401.31

Molecular Weight (Monoisotopic): 401.0850

AlogP: 4.65

#Rotatable Bonds: 1

Polar Surface Area: 40.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.38

CX Basic pKa:

CX LogP: 4.25

CX LogD: 3.94

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -0.20

References

1. Aoyama A, Endo-Umeda K, Kishida K, Ohgane K, Noguchi-Yachide T, Aoyama H, Ishikawa M, Miyachi H, Makishima M, Hashimoto Y..  (2012)  Design, synthesis, and biological evaluation of novel transrepression-selective liver X receptor (LXR) ligands with 5,11-dihydro-5-methyl-11-methylene-6H-dibenz[b,e]azepin-6-one skeleton.,  55  (17): [PMID:22873709] [10.1021/jm3002394]

Source

Source(1):

• Scientific Literature