ID: ALA2314268

Max Phase: Preclinical

Molecular Formula: C26H24N2O3

Molecular Weight: 412.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(CC(=O)O)c2ccc(OCCCn3c4ccccc4c4ccccc43)cc21

Standard InChI:  InChI=1S/C26H24N2O3/c1-27-17-18(15-26(29)30)20-12-11-19(16-25(20)27)31-14-6-13-28-23-9-4-2-7-21(23)22-8-3-5-10-24(22)28/h2-5,7-12,16-17H,6,13-15H2,1H3,(H,29,30)

Standard InChI Key:  PTQKOGUISNGHRB-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: 412.49

Molecular Weight (Monoisotopic): 412.1787

AlogP: 5.38

#Rotatable Bonds: 7

Polar Surface Area: 56.39

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.20

CX Basic pKa:

CX LogP: 4.98

CX LogD: 1.95

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -0.62

References

1. Gim HJ, Li H, Lee E, Ryu JH, Jeon R..  (2013)  Design and synthesis of alkoxyindolyl-3-acetic acid analogs as peroxisome proliferator-activated receptor-γ/δ agonists.,  23  (2): [PMID:23265886] [10.1016/j.bmcl.2012.11.033]

Source

Source(1):

• Scientific Literature