ID: ALA2314266

Max Phase: Preclinical

Molecular Formula: C32H28N2O4

Molecular Weight: 504.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1cn(Cc2ccccc2)c2ccc(OCCCN3c4ccccc4Oc4ccccc43)cc12

Standard InChI:  InChI=1S/C32H28N2O4/c35-32(36)19-24-22-33(21-23-9-2-1-3-10-23)27-16-15-25(20-26(24)27)37-18-8-17-34-28-11-4-6-13-30(28)38-31-14-7-5-12-29(31)34/h1-7,9-16,20,22H,8,17-19,21H2,(H,35,36)

Standard InChI Key:  KAJBQFCAROJUGO-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: 504.59

Molecular Weight (Monoisotopic): 504.2049

AlogP: 7.03

#Rotatable Bonds: 9

Polar Surface Area: 63.93

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.33

CX Basic pKa:

CX LogP: 6.55

CX LogD: 3.61

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -0.89

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