ID: ALA3715185

Max Phase: Preclinical

Molecular Formula: C31H33F2NO4

Molecular Weight: 521.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1cc2c(cc1/C(=N/OCc1cccc(F)c1F)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C

Standard InChI:  InChI=1S/C31H33F2NO4/c1-6-37-26-17-24-23(30(2,3)14-15-31(24,4)5)16-22(26)28(19-10-12-20(13-11-19)29(35)36)34-38-18-21-8-7-9-25(32)27(21)33/h7-13,16-17H,6,14-15,18H2,1-5H3,(H,35,36)/b34-28+

Standard InChI Key:  QBHLLFRRSXWSIN-CDSHQWRTSA-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: 521.60

Molecular Weight (Monoisotopic): 521.2378

AlogP: 7.38

#Rotatable Bonds: 8

Polar Surface Area: 68.12

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.89

CX Basic pKa: 2.50

CX LogP: 8.13

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -0.47

References

1.  (2005)  Hepatocyte nuclear factor 4alpha modulator compounds, 

Source

Source(1):

• Patent Bioactivity Data