ID: ALA3716661

Max Phase: Preclinical

Molecular Formula: C31H36N2O2

Molecular Weight: 468.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C)c(N/N=C(\c2ccc(C(=O)O)cc2)c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1

Standard InChI:  InChI=1S/C31H36N2O2/c1-19-8-9-20(2)27(16-19)32-33-28(22-10-12-23(13-11-22)29(34)35)24-18-26-25(17-21(24)3)30(4,5)14-15-31(26,6)7/h8-13,16-18,32H,14-15H2,1-7H3,(H,34,35)/b33-28+

Standard InChI Key:  KVNVWZJCHFIGPA-PJJLUWSFSA-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: 468.64

Molecular Weight (Monoisotopic): 468.2777

AlogP: 7.52

#Rotatable Bonds: 5

Polar Surface Area: 61.69

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.50

CX Basic pKa: 5.60

CX LogP: 7.61

CX LogD: 6.18

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -0.34

References

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

Source

Source(1):

• Patent Bioactivity Data