ID: ALA2314265

Max Phase: Preclinical

Molecular Formula: C25H22N2O4

Molecular Weight: 414.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1c[nH]c2cc(OCCCN3c4ccccc4Oc4ccccc43)ccc12

Standard InChI:  InChI=1S/C25H22N2O4/c28-25(29)14-17-16-26-20-15-18(10-11-19(17)20)30-13-5-12-27-21-6-1-3-8-23(21)31-24-9-4-2-7-22(24)27/h1-4,6-11,15-16,26H,5,12-14H2,(H,28,29)

Standard InChI Key:  BFLBKZZWCDCVCH-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: 414.46

Molecular Weight (Monoisotopic): 414.1580

AlogP: 5.51

#Rotatable Bonds: 7

Polar Surface Area: 74.79

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.15

CX Basic pKa:

CX LogP: 4.60

CX LogD: 1.54

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -0.53

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