ID: ALA2336644

Max Phase: Preclinical

Molecular Formula: C28H28F6N2O2

Molecular Weight: 538.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(CNCCCN(Cc2ccc(C(=O)O)cc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C28H28F6N2O2/c1-19-3-5-20(6-4-19)16-35-11-2-12-36(17-21-7-9-23(10-8-21)26(37)38)18-22-13-24(27(29,30)31)15-25(14-22)28(32,33)34/h3-10,13-15,35H,2,11-12,16-18H2,1H3,(H,37,38)

Standard InChI Key:  TVEWCMSSGBBIIK-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: 538.53

Molecular Weight (Monoisotopic): 538.2055

AlogP: 6.91

#Rotatable Bonds: 11

Polar Surface Area: 52.57

Molecular Species: ZWITTERION

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.67

CX Basic pKa: 9.36

CX LogP: 4.46

CX LogD: 4.42

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -1.06

References

1. Gathiaka S, Nanayakkara G, Boncher T, Acevedo O, Wyble J, Patel S, Patel A, Shane ME, Bonkowski B, Wieczorek J, Rong Y, Huggins K, Smith F, Amin RH..  (2013)  Design, development and evaluation of novel dual PPARδ/PPARγ agonists.,  23  (3): [PMID:23273519] [10.1016/j.bmcl.2012.11.060]

Source

Source(1):

• Scientific Literature