ID: ALA3893901

Max Phase: Preclinical

Molecular Formula: C28H27N3O4

Molecular Weight: 469.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1

Standard InChI:  InChI=1S/C28H27N3O4/c1-19(2)22-13-11-21(12-14-22)18-30-25-9-6-10-26(31(34)35)23(25)17-24(28(30)33)27(32)29-16-15-20-7-4-3-5-8-20/h3-14,17,19H,15-16,18H2,1-2H3,(H,29,32)

Standard InChI Key:  MODSJCNANRAHCM-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: 469.54

Molecular Weight (Monoisotopic): 469.2002

AlogP: 5.05

#Rotatable Bonds: 8

Polar Surface Area: 94.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -1.18

References

1. Kwak SH, Kang JA, Kim M, Lee SD, Park JH, Park SG, Ko H, Kim YC..  (2016)  Discovery and structure-activity relationship studies of quinolinone derivatives as potent IL-2 suppressive agents.,  24  (21): [PMID:27647370] [10.1016/j.bmc.2016.08.051]

Source

Source(1):

• Scientific Literature